Chlorophenyl isocyanate
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Basic information
- CAS
3320-83-0- Standard SMILES
O=C=Nc1ccccc1Cl- InChIKey
NOHQUGRVHSJYMR-UHFFFAOYSA-N- Molecular formula
- C7H4ClNO
- Average molar mass
- 153.56 g/mol
- Monoisotopic mass
- 152.99814143
Overview
structure in first source
Names & identifiers
- Preferred name
- Chlorophenyl isocyanate
- IUPAC
- 1-chloro-2-isocyanatobenzene
- English name
- 2-Chlorophenyl isocyanate
- Molecular formula
- C7H4ClNO
- Molecular weight
- 153.57
Names & synonyms
Chlorophenyl isocyanateRefChem:5624382-Chlorophenyl isocyanate3320-83-01-Chloro-2-isocyanatobenzeneo-Chlorophenyl isocyanate2-ChlorophenylisocyanateBenzene, 1-chloro-2-isocyanato-1-Chloro-2-isocyanato-benzeneIsocyanic acid, o-chlorophenyl esterMFCD00001999NSC 8761
Show more names
2-Chlorophenylo-chlorophenylcarbonimide2-chlorophenylcarbonimide2-ChlorophenylIsocyanate>1-chloro-2-isocyanato-benzen2-CHLOROPHENYL ISOCYANATE 99%2-Chlorophenyl isocyanate,99%
Isocyanic Acid 2-Chlorophenyl EsterEINECS 222-023-751134-03-3EC 222-023-72-chlorobenzenisocyanateBenzene, chloroisocyanato-Chloroisocyanatobenzenechlorophenylisocyanate
Database identifiers
- CAS
3320-83-0、51134-03-3- PubChem CID
- 76833
- DTXSID
DTXSID5062974- EC Number
- 222-023-7、257-001-6
- Nikkaji
- J30.178G
Properties
Computed structural propertiesFilling in
- XLogP
- 3.4
- Topological polar surface area
- 29.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 154
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physicochemical properties
- Melting point
- 2 · 2-4 °C
- Boiling point
- 83 · 83-84 °C (10 mmHg)
- Density
- 1.273 g/mL · 1.273 g/mL at 25 °C(lit.)
- refractive index
- 1.5565 · 1.5565-1.5585
- Flash point
- 88 °C · 88 °C
- solubility
- Decomposes
- form
- liquid
- color
- Clear, colourless
- Water Solubility
- Decomposes
- Sensitive
- Moisture Sensitive/Lachrymatory
- BRN
- 386478 · 386478
- InChI
- InChI=1S/C7H4ClNO/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
- InChIKey
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
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, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 16-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/5200
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- 2206
- hs_code
- 29291090
- risk_code
- 42-36/37/38-23/24/25-42/43-34-20/21/22-51/53-26
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06,GHS08,GHS09
- hazard_code
- T,C,N,T+
- hazard_note
- Toxic/Corrosive/Lachrymatory/Moisture Sensitive
- safety_code
- 45-38-36/37/39-28A-26-23-61-28
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1-chloro-2-isocyanato-: ACTIVE
Applications
Uses2-Chlorophenyl isocyanate has been used:as standard to investigate the photocatalytic degradation of Monuron over TiO2 suspensionsin the preparation of 2-(2-chlorophenylamino)-3,5-dihydro-5,5-dimethyl-3-phenyl-6H-imidazo[1,2-b]-1,2,4-triazol-6-onein synthesis of pentenylated β-cyclodextrin chlorophenyl carbamates
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
173 records
Compound notes
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