CAS 28115-86-8 3-Methylbenzoyl isothiocyanate (HCID 141397)

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Basic information

CAS: 28115-86-8
Standard SMILES: Cc1cccc(C(=O)N=C=S)c1
InChIKey: DXKOLJYVHYILGA-UHFFFAOYSA-N
Molecular formula: C9H7NOS
Average molar mass: 177.22 g/mol
Monoisotopic mass: 177.02483484

Names & identifiers

Preferred name: 3-Methylbenzoyl isothiocyanate
IUPAC: 3-methylbenzoyl isothiocyanate
English name: 3-Methylbenzyl isothiocyanate
Molecular formula: C9H7NOS
Molecular weight: 177.22

Names & synonyms

3-Methylbenzoyl isothiocyanate28115-86-8DTXSID60182391RefChem:94837DTXCID70104882671-306-5DXKOLJYVHYILGA-UHFFFAOYSA-NMFCD000603783-Methylbenzoyl isothiocyanate,isothiocyanato-(3-methylphenyl)methanoneBenzoyl isothiocyanate, 3-methyl-3-methyl-1-benzenecarbonyl isothiocyanate

Show more names

3-Methylbenzyl isothiocyanate3-Methylbenzoyl isothiocyate, 98%

SCHEMBL3049569AKOS009075564FS-4686BP-12964DB-047339F009517

Database identifiers

CAS: 28115-86-8
PubChem CID: 141397
DTXSID: DTXSID60182391
EC Number: 671-306-5

Properties

Computed structural properties

XLogP: 4.1
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: 221

Physicochemical properties

Boiling point: 92 °C · 92°C 1mm
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

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

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