3-Chlorophenyl isocyanate

C₇H₄ClNOCAS 2909-38-8153.56 g/mol

Open in Covalent MOL file

Aryl halide Isocyanate

Properties

Molecular formula: C₇H₄ClNO
Molar mass: 153.56 g/mol
Exact mass: 152.9981 Da
Melting point: −4 °C
Boiling point: 113–114 °C
logP: 2.31Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H314 Causes severe skin burns and eye damage94.4% of notifiers
H317 May cause an allergic skin reaction38.9% of notifiers
H318 Causes serious eye damage44.4% of notifiers
H330 Fatal if inhaled94.4% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled97.2% of notifiers
H400 Very toxic to aquatic life38.9% of notifiers
H410 Very toxic to aquatic life with long lasting effects38.9% of notifiers

Aggregated from 72 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P271, P272, P273, P280, P284, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P320, P321, P333+P317, P342+P316, P362+P364, P363, P391, P403, P403+P233, P405, P501

Identifiers

CAS number

2909-38-8

SMILES

O=C=Nc1cccc(Cl)c1

InChIKey

HHIRBXHEYVDUAM-UHFFFAOYSA-N

InChI

InChI=1S/C7H4ClNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names

Benzene, 1-chloro-3-isocyanato-
Isocyanic acid, m-chlorophenyl ester
1-Chloro-3-isocyanatobenzene
m-Chlorophenyl isocyanate
3-Chloroisocyanatobenzene
NSC 76588
1-Isocyanato-3-chlorobenzene
3-Chloro-1-isocyanatobenzene

Work with 3-Chlorophenyl isocyanate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,3-Diisocyanatobenzene123-61-571 % similar 3,5-Dichlorophenyl isocyanate34893-92-065 % similar 3-Chlorophenyl isothiocyanate2392-68-962 % similar 3-Fluorophenyl isocyanate404-71-759 % similar Phenyl isocyanate103-71-958 % similar 3-Bromophenyl isocyanate23138-55-857 % similar 3-Methylphenyl isocyanate621-29-457 % similar 3,4-Dichlorophenyl isocyanate102-36-353 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Chlorophenyl isocyanate104-12-1 5-Chloro-2-hydroxybenzonitrile13589-72-5 3-Chloro-1,2-benzoxazole16263-52-8 5-Chlorobenzoxazole17200-29-2 3-Chloro-4-hydroxybenzonitrile2315-81-3 4-Chlorofuro[3,2-C]pyridine31270-80-1 2-Chlorophenyl isocyanate3320-83-0 2-Chloro-4-hydroxybenzonitrile3336-16-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook