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Benzyl Bromide

An aromatic organohalide, C7H7Br, 171.037 g/mol. Boiling point 191 °C, melting point -1.5 °C, as published.

verified record, Organic — aromatic organohalide, 7 measured properties

Identifiers

Molecular formula
C₇H₇Br
Molecular weight
171.037 g/mol
Exact mass
169.973112 g/mol
IUPAC name
bromomethylbenzene
SMILES
BrCc1ccccc1
InChI
InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
AGEZXYOZHKGVCM-UHFFFAOYSA-N
Open in ReactionLensUse in reaction prediction

Measured properties

Published measurements, each with its source. Two readings of one property are both shown, in the units each used.

Boiling Point
388 to 390 °F at 760 mmHg (NTP, 1992)measured · CAMEO Chemicals
191 °Cmeasured · Hazardous Substances Data Bank (HSDB)
Melting Point
27 to 30 °F (NTP, 1992)measured · CAMEO Chemicals
-1.5 °Cmeasured · Hazardous Substances Data Bank (HSDB)
Density
1.441 at 71.6 °F (USCG, 1999) - Denser than water; will sinkmeasured · CAMEO Chemicals
1.4380 at 20 °Cmeasured · Hazardous Substances Data Bank (HSDB)
Solubility
Reaction (NTP, 1992)measured · CAMEO Chemicals
Miscible in ethanol and ether; soluble in carbon tetrachloridemeasured · Hazardous Substances Data Bank (HSDB)
Vapor Pressure
1 mmHg at 90 °F (NTP, 1992)measured · CAMEO Chemicals
0.39 [mmHg]measured · Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
LogP
log Kow = 2.92measured · Hazardous Substances Data Bank (HSDB)
2.92measured · ILO-WHO International Chemical Safety Cards (ICSCs)
Flash Point
188 °F (NTP, 1992)measured · CAMEO Chemicals
79 °Cmeasured · Haz-Map, Information on Hazardous Chemicals and Occupational Diseases

Calculated properties

Derived from the structure, not from a sample; kept apart from the measurements above.

Molecular weight
171.03 g/molcalculated · reference compound database
Average mass of one molecule, from reference compound database.
Exact mass
169.97311 Dacalculated · reference compound database
Mass of the most common isotopic form.
XLogP3
2.9calculated · reference compound database
Estimated oil/water partition, computed by reference compound database.
Polar surface area
0 Ųcalculated · reference compound database
Polar surface area as computed by reference compound database.
Complexity
55calculated · reference compound database
A rough measure of how intricate the structure is.
H-bond donors
0calculated · reference compound database
H-bond acceptors
0calculated · reference compound database
logP
2.5815calculated · chemistry engine
Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area
0 Ųcalculated · chemistry engine
Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors
0calculated · chemistry engine
Atoms that can donate a hydrogen bond.
H-bond acceptors
0calculated · chemistry engine
Atoms that can accept a hydrogen bond.
Rotatable bonds
1calculated · chemistry engine
Single bonds the molecule can freely twist around.
Molar refractivity
39.073 cm³/molcalculated · chemistry engine
Relates to the molecule's polarisability.
Fraction sp³ carbons
0.1429calculated · chemistry engine
Share of carbon atoms with tetrahedral bonding.
QED drug-likeness
0.5693calculated · chemistry engine
Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

Percentages are of the molecular weight above, worked out the same way the molar mass calculator does it.

Structure

Heavy atoms, hydrogen excluded
8
Total atoms, hydrogen included
15
Rings
1
Aromatic rings
1
Stereocentres
0
Formal charge
0

Functional groups

  • Halide (C–X)

    A halogen atom attached to carbon.

  • Aromatic ring

    A flat six-membered ring with delocalised electrons.

Matched by structural pattern, not by a measurement.

The molecule in three dimensions

Rotate and inspect the atoms. Loaded only when you ask, so the page stays light.

The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.

Reactions it appears in

No documented reaction with a written procedure and a source involves Benzyl Bromide yet.

Other names for it

The systematic name on this record is bromomethylbenzene.

The sources also call it (Bromomethyl)benzene, alpha-Bromotoluene, Bromophenylmethane, Benzene, (bromomethyl)-, Phenylmethyl bromide, 1-Bromotoluene, Cyclite, Toluene, alpha-bromo-.

Structurally related

Nothing structurally close to Benzyl Bromide has a page here yet.

Seen alongside it in reaction records

Molecules that appear in the same recorded reactions as Benzyl Bromide. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.

1,8-Diazabicyclo(5.4.0)undec-7-ene

used as a reactant

C₉H₁₆N₂, 152.241 g/mol.

1,4-Dioxane

used as a reactant

C₄H₈O₂, 88.106 g/mol.

1,2-Dimethoxyethane

used as a reactant

C₄H₁₀O₂, 90.122 g/mol.

1,3-Benzenedicarboxylic acid, 5-hydroxy-, 1,3-dimethyl ester

used as a reactant

C₁₀H₁₀O₅, 210.185 g/mol.

Where these values came from

compound record.

What this page does not claim

Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.

Where to next

More molecules under B

The rest of this shelf, a hundred names at a time.

Molar mass calculator

Work with C7H7Br in a calculation, with every element's contribution shown.

Molarity calculator

Grams of Benzyl Bromide for a volume and a concentration, or the concentration a mass gives.

Open in ReactionLens

The full record in the workstation: every atom, every bond, and the reactions it appears in.