2-Chlorophenyl isocyanate
Properties
- Molecular formula
- C7H4ClNO
- Molar mass
- 153.56 g/mol
- Exact mass
- 152.9981 Da
- Melting point
- 30.5 °C
- Boiling point
- 200 °C
- logP
- 2.31Crippen estimate
- Polar surface area
- 29.4 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Hazards
Danger
- H314 Causes severe skin burns and eye damage100% of notifiers
- H317 May cause an allergic skin reaction89.8% of notifiers
- H318 Causes serious eye damage12.2% of notifiers
- H330 Fatal if inhaled91.8% of notifiers
- H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled14.3% of notifiers
- H400 Very toxic to aquatic life10.2% of notifiers
- H410 Very toxic to aquatic life with long lasting effects10.2% of notifiers
- H411 Toxic to aquatic life with long lasting effects10.2% of notifiers
Aggregated from 49 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
3320-83-0SMILES
O=C=Nc1ccccc1ClInChIKey
NOHQUGRVHSJYMR-UHFFFAOYSA-NInChI
InChI=1S/C7H4ClNO/c8-6-3-1-2-4-7(6)9-5-10/h1-4HWeigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
8 names
- Benzene, 1-chloro-2-isocyanato-
- Isocyanic acid, o-chlorophenyl ester
- Isoacyanic acid, o-chlorophenyl ester
- 1-Chloro-2-isocyanatobenzene
- o-Chlorophenyl isocyanate
- NSC 8761
- 2-Chlorobenzene isocyanate
- Chlorophenyl isocyanate
Work with 2-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
2,3-Dichlorophenyl isocyanate41195-90-871 % similar
3-Chloro-2-methylphenyl isocyanate40397-90-867 % similar
2,4-Dichlorophenyl isocyanate2612-57-963 % similar
2,5-Dichlorophenyl isocyanate5392-82-563 % similar
2,6-Dichlorophenyl isocyanate39920-37-163 % similar
1,5-Naphthalene diisocyanate3173-72-659 % similar
2-Chlorophenyl isothiocyanate2740-81-059 % similar
1-Naphthyl isocyanate86-84-057 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds