Phenyl isocyanate
An aromatic compound, C7H5NO, 119.123 g/mol. Boiling point 158-168 °C, melting point -30 °C, as published.
Identifiers
- Molecular formula
- C₇H₅NO
- Molecular weight
- 119.123 g/mol
- Exact mass
- 119.037114 g/mol
- IUPAC name
- isocyanatobenzene
- O=C=Nc1ccccc1
- InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H
- DGTNSSLYPYDJGL-UHFFFAOYSA-N
Measured properties
- Boiling Point
- 158-168 °C
- BP: 55 °C at 13 mm Hg
- Melting Point
- Freezing point: -30 °C
- -30 °C
- Density
- 1.08870 at 25.9 °C/4 °C; 1.0956 at 19.6 °C/4 °C; 1.092 at 15 °C/4 °C; 1.101 at 11.6 °C/4 °C
- Density: 1.0956 g/cu cm at 20 °C
- Solubility
- Decomposes in water, alcohol; very soluble in ether
- Solubility in water: reaction
- Vapor Pressure
- 2.57 [mmHg]
- 2.57 mm Hg at 25 °C
- Flash Point
- 132 °F (55.5 °C) (Open Cup)
- 51 °C c.c.
Calculated properties
- Molecular weight
- 119.12 g/mol
- Exact mass
- 119.037113783 Da
- XLogP3
- 2.7
- Polar surface area
- 29.4 Ų
- Complexity
- 121
- H-bond donors
- 0
- H-bond acceptors
- 2
- logP
- 1.6539
- Topological polar surface area
- 29.43 Ų
- H-bond donors
- 0
- H-bond acceptors
- 2
- Rotatable bonds
- 1
- Molar refractivity
- 34.2235 cm³/mol
- Fraction sp³ carbons
- 0
- QED drug-likeness
- 0.408
What it is made of
Structure
- Heavy atoms, hydrogen excluded
- 9
- Total atoms, hydrogen included
- 14
- Rings
- 1
- Aromatic rings
- 1
- Stereocentres
- 0
- Formal charge
- 0
Functional groups
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
Other names for it
The systematic name on this record is isocyanatobenzene.
The sources also call it Isocyanatobenzene, Benzene, isocyanato-, Phenylcarbimide, Carbanil, phenylisocyanate, Phenyl carbonimide, Fenylisokyanat, Isocyanic acid, phenyl ester, Mondur P, PhNCO, Karbanil.
Structurally related
Seen alongside it in reaction records
Molecules that appear in the same recorded reactions as Phenyl isocyanate. 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.
(+/-)-N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)hydroxy(1-methyl-1H-imidazol-5-yl)methyl]-2-quinolinyl]-2-furancarboxamide
used as a reactant
C₃₁H₂₂Cl₂N₄O₃, 569.448 g/mol.
1,2,3-Thiadiazol-5-amine
used as a reactant
C₂H₃N₃S, 101.134 g/mol.
(+/-)-[1-(2,4-Dichloro-pyrimidin-5-yl)-2-methyl-propyl]-(4-methoxy-phenyl)-amine
used as a reactant
C₁₅H₁₇Cl₂N₃O, 326.227 g/mol.
(+/-)-N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)hydroxy(1-methyl-1H-imidazol-5-yl)methyl]-2-quinolinyl]-N'-phenylurea
formed as a product
C₃₃H₂₅Cl₂N₅O₂, 594.502 g/mol.
(RS)-1-(2-trifluoromethyl-benzenesulfonyl)-aziridine-2-carboxylic acid methyl ester
used as a reactant
C₁₁H₁₀F₃NO₄S, 309.265 g/mol.
Where these values came from
chemistry engine
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 P
The rest of this shelf, a hundred names at a time.
Molar mass calculator
Work with C7H5NO in a calculation, with every element's contribution shown.
Molarity calculator
Grams of Phenyl isocyanate 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.