4-Chlorobenzoyl isothiocyanate

HCID 232162

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Basic information

CAS: 16794-67-5
Standard SMILES: O=C(N=C=S)c1ccc(Cl)cc1
InChIKey: OTZBZZNWOAIAEN-UHFFFAOYSA-N
Molecular formula: C8H4ClNOS
Average molar mass: 197.64 g/mol
Monoisotopic mass: 196.97021243

Names & identifiers

Preferred name: 4-Chlorobenzoyl isothiocyanate
IUPAC: 4-chlorobenzoyl isothiocyanate
English name: 4-CHLOROBENZOYL ISOTHIOCYANATE
Molecular formula: C8H4ClNOS
Molecular weight: 197.64

Names & synonyms

4-chlorobenzoyl isothiocyanateDTXSID70283040RefChem:98558DTXCID50234191670-489-9OTZBZZNWOAIAEN-UHFFFAOYSA-N16794-67-54-ChlorobenzoylisothiocyanateBenzoyl isothiocyanate, 4-chloro-MFCD00041104NSC29260p-Chlorbenzoylisothiocyanat

Show more names

CHLOROBENZOYL ISOTHIOCYANATEP-CHLOROBENZOYL ISOTHIOCYANATE4-Chlorobenzoyl isothiocyate, 98%(4-chlorophenyl)-isothiocyanatomethanone

4-Chlorobenzoyl-isothiocyanateSCHEMBL199868HMS1787H13RAA79467NSC-29260AKOS0010580784-chloro-1-benzenecarbonyl isothiocyanateBP-12891

Database identifiers

CAS: 16794-67-5
PubChem CID: 232162
DTXSID: DTXSID70283040
EC Number: 670-489-9
Nikkaji: J721.757I

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 61.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 217

Physicochemical properties

Melting point: 45 °C · 45 °C
Boiling point: 102 · 102-103 °C(Press: 0.2 Torr)
Density: 1.29 · 1.29±0.1 g/cm3(Predicted)
form: Solid
CAS DataBase Reference: 16794 · 16794-67-5(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Hazard Codes: Xi,C
Risk Statements: 20 · 20/21/22-34
Safety Statements: 26 · 26-36/37/39
RIDADR: 2927 · 2927
HazardClass: IRRITANT, CORROSIVE
HS Code: 2929100090 · 2929100090
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (40%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (40%)

Safety data

ridadr: 2927
hs_code: 2929100090
risk_code: 20/21/22-34
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,C
safety_code: 26-36/37/39
hazard_class: IRRITANT, CORROSIVE
Hazard statements: H315-H319
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313