CAS 16794-68-6 4-Methylbenzoyl isothiocyanate (HCID 140139)

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Basic information

CAS: 16794-68-6
Standard SMILES: Cc1ccc(C(=O)N=C=S)cc1
InChIKey: RZCAJUGXEPHWJY-UHFFFAOYSA-N
Molecular formula: C9H7NOS
Average molar mass: 177.22 g/mol
Monoisotopic mass: 177.02483484

Names & identifiers

Preferred name: 4-Methylbenzoyl isothiocyanate
IUPAC: 4-methylbenzoyl isothiocyanate
English name: 4-METHYLBENZOYL ISOTHIOCYANATE
Molecular formula: C9H7NOS
Molecular weight: 177.22

Names & synonyms

4-Methylbenzoyl isothiocyanate16794-68-6DTXSID90168446RefChem:99851DTXCID3090937RZCAJUGXEPHWJY-UHFFFAOYSA-NBenzoyl isothiocyanate, 4-methyl-4-methyl-benzoyl isothiocyanateMFCD000603804-MethylbenzoylisothiocyanateSCHEMBL2892447AKOS009076040

Show more names

4-Methylbenzoyl isothiocyate, 98%isothiocyanato-(4-methylphenyl)methanone

FS-46074-methyl-1-benzenecarbonyl isothiocyanateBP-10694DB-043723EN300-22227F009518

Database identifiers

CAS: 16794-68-6
PubChem CID: 140139
DTXSID: DTXSID90168446
EC Number: 671-310-7
Nikkaji: J743.608D

Properties

Computed structural properties

XLogP: 3.6
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: 213

Physicochemical properties

Boiling point: 100 °C · 100 °C
Density: 1.16 · 1.16
Specific Gravity: 1.16 · 1.16
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37/39
RIDADR: 2810 · 2810
HazardClass: IRRITANT-HARMFUL

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

ridadr: 2810
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
hazard_class: IRRITANT-HARMFUL
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362