1-Isocyanato-2-(methylsulfanyl)benzene

HCID 2736989

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Basic information

CAS: 52260-30-7
Standard SMILES: CSc1ccccc1N=C=O
InChIKey: WQXASSKJZYKJSI-UHFFFAOYSA-N
Molecular formula: C8H7NOS
Average molar mass: 165.21 g/mol
Monoisotopic mass: 165.02483484

Names & identifiers

Preferred name: 1-Isocyanato-2-(methylsulfanyl)benzene
IUPAC: 1-isocyanato-2-methylsulfanylbenzene
English name: 2-(METHYLTHIO)PHENYL ISOCYANATE
Molecular formula: C8H7NOS
Molecular weight: 165.21

Names & synonyms

1-isocyanato-2-(methylsulfanyl)benzeneRefChem:433309624-968-42-(Methylthio)phenyl isocyanate52260-30-71-isocyanato-2-methylsulfanylbenzene2-(Methylthio)phenylisocyanate1-isocyanato-2-(methylthio)benzeneMFCD000370762-(methylsulphanyl)phenyl isocyanateBenzene, 1-isocyanato-2-(methylthio)-2-methylthiobenzenisocyanate

Show more names

BUTTPARK 95\04-252-(Methylsulphanyl)phenyl isocyanate 95+%2-Isocyanatothioanisole, 1-Isocyanato-2-(methylthio)benzene, 2-Isocyanatophenyl methyl sulphide2-Isocyanatothioanisole, 1-Isocyanato-2-(methylsulphanyl)benzene, 2-Isocyanatophenyl methyl sulphide

2-methylthio phenylisocyanateSCHEMBL6236082-methylthio phenyl isocyanateDTXSID60371748WQXASSKJZYKJSI-UHFFFAOYSA-NSBB0879321-isocyanato-2-methylsulfanyl-benzeneAKOS015950710

Database identifiers

CAS: 52260-30-7
PubChem CID: 2736989
DTXSID: DTXSID60371748
EC Number: 624-968-4

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 54.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 165

Physicochemical properties

Boiling point: 126 °C5 · 126 °C5 mm Hg(lit.)
Density: 1.21 g/mL · 1.21 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.6(lit.)
Flash point: 230 °F · >230 °F
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335-EUH204
Precautionary statements: 280 · P280
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 23 · 23-26-36
RIDADR: 2922 · UN 2922 8/PG 2
WGK Germany: 3 · 3
Hazard Note: Irritant
HazardClass: 6.1 · 6.1
HS Code: 2930909899 · 2930909899
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 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

Warning

H302 (100%): 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 41 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. 4 (100%)

Safety data

wgk: 3
ridadr: UN 2922 8/PG 2
hs_code: 2930909899
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 23-26-36
hazard_class: 6.1
Hazard statements: H302+H312+H332-H315-H319-H335-EUH204
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P280