2-Bromo-4-nitrotoluene
C7H6BrNO2, 216.034 g/mol. Its structure, the values that were measured, the values that were calculated, and where each one came from.
Identifiers
- Molecular formula
- C₇H₆BrNO₂
- Molecular weight
- 216.034 g/mol
- Exact mass
- 214.958191 g/mol
- IUPAC name
- 2-bromo-1-methyl-4-nitrobenzene
- Cc1ccc([N+](=O)[O-])cc1Br
- InChI=1S/C7H6BrNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3
- XFZFJQHXWJIBQV-UHFFFAOYSA-N
Calculated properties
Derived from the structure rather than from a sample. These are reproducible and they are not measurements: a calculated partition coefficient and a measured one can differ by a long way, and where both exist they are listed apart on purpose.
- Molecular weight
- 216.03 g/mol
- Exact mass
- 214.95819 Da
- XLogP3
- 3.2
- Polar surface area
- 45.8 Ų
- Complexity
- 157
- H-bond donors
- 0
- H-bond acceptors
- 2
- logP
- 2.6657
- Topological polar surface area
- 43.14 Ų
- H-bond donors
- 0
- H-bond acceptors
- 2
- Rotatable bonds
- 1
- Molar refractivity
- 45.5334 cm³/mol
- Fraction sp³ carbons
- 0.1429
- QED drug-likeness
- 0.5345
What it is made of
Structure
- Heavy atoms, hydrogen excluded
- 11
- Total atoms, hydrogen included
- 17
- Rings
- 1
- Aromatic rings
- 1
- Stereocentres
- 0
- Formal charge
- 0
Functional groups
Halide (C–X)
Aromatic ring
The molecule in three dimensions
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
1 documented reaction involves 2-Bromo-4-nitrotoluene, each with a written procedure and a source, and all of them are buchwald–hartwig amination. A few are shown.
Other names for it
The systematic name on this record is 2-bromo-1-methyl-4-nitrobenzene.
The sources also call it 2-Bromo-1-methyl-4-nitrobenzene, Benzene, 2-bromo-1-methyl-4-nitro-, EINECS 231-809-9, XFZFJQHXWJIBQV-UHFFFAOYSA-, DTXSID20228163, NSC 402166, RefChem:466612, DTXCID40150654, InChI=1/C7H6BrNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3, MFCD00007195, Toluene, 2-bromo-4-nitro-.
Structurally related
Seen alongside it in reaction records
Molecules that appear in the same recorded reactions as 2-Bromo-4-nitrotoluene. 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.
1,4-Dioxane
C₄H₈O₂, 88.106 g/mol.
1,1'-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis(1,1-diphenylphosphine)
C₃₉H₃₂OP₂, 578.632 g/mol.
(R)-(-)-1-[(S)-2-(Dicyclohexylphosphino)ferrocenyl]ethyldi-t-butylphosphine;Ferrocene, 1-[(1R)-1-[bis(1,1-dimethylethyl)phosphino]ethyl]-2-(dicyclohexylphosphino)-, (2R)-
C₃₂H₆₂FeP₂, 564.641 g/mol.
Where these values came from
chemistry engine
What this page does not claim
The identifiers are what the source record holds, copied rather than recomputed. Measured values are reported as their source gave them, units and all; calculated values are marked as calculated and are not measurements. Where a field is absent the page says so, because a blank cell reads as a zero and a guessed value reads as a fact.
Nothing here is a hazard assessment, a purity statement or advice about handling a sample. A flash point quoted from a safety database is a number somebody published, not a judgement by us about whether this molecule is safe for what you intend.