3-(Methylsulfanyl)propanenitrile

HCID 548386

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Basic information

CAS: 54974-63-9
Standard SMILES: CSCCC#N
InChIKey: INDWVHABTMSBCJ-UHFFFAOYSA-N
Molecular formula: C4H7NS
Average molar mass: 101.17 g/mol
Monoisotopic mass: 101.02992022

Names & identifiers

Preferred name: 3-(Methylsulfanyl)propanenitrile
IUPAC: 3-methylsulfanylpropanenitrile
English name: 3-(Methylthio)propanenitrile
Molecular formula: C4H7NS
Molecular weight: 101.17

Names & synonyms

54974-63-93-(Methylsulfanyl)propanenitrileDTXSID70338322RefChem:495569DTXCID30289407887-563-33-(methylthio)propanenitrilePropanenitrile, 3-(methylthio)-3-methylsulfanylpropanenitrileMFCD000456463-methylthiopropanenitrile3-(methylthio)-propionitrile

Show more names

SCHEMBL925796CHEMBL1198373-(Methylsulfanyl)propanenitrile #3-METHYLMERCAPTOPROPIONITRILEALBB-016454AKOS010252735FM125181DB-293744

Database identifiers

CAS: 54974-63-9
PubChem CID: 548386
DTXSID: DTXSID70338322
ChEMBL: CHEMBL119837
EC Number: 887-563-3
Nikkaji: J121.895F

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 49.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 6
Formal charge: 0
Complexity: 61.2

Physicochemical properties

Boiling point: 97 °C · 97 °C(Press: 15 Torr)
Density: 1.032 g/cm3 · 1.032 g/cm3
Flash point: 83 ° · 83°
Symbol(GHS): 6 · GHS06
Signal word: Warning
Hazard statements: 227 · H227-H302-H312-H315-H319-H332-H335
Precautionary statements: 210 · P210-P233-P261-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313
RIDADR: 3276 · UN3276
HazardClass: 6.1 · 6.1
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)

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

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

ridadr: UN3276
Signal word: Warning
Symbol(GHS): GHS06
hazard_class: 6.1
Hazard statements: H227-H302-H312-H315-H319-H332-H335
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: P210-P233-P261-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313