CAS 35120-10-6 Methylthioacetonitrile (HCID 99295)

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Basic information

CAS: 35120-10-6
Standard SMILES: CSCC#N
InChIKey: ZRIGDBVSVFSVLL-UHFFFAOYSA-N
Molecular formula: C3H5NS
Average molar mass: 87.15 g/mol
Monoisotopic mass: 87.01427016

Names & identifiers

Preferred name: Methylthioacetonitrile
IUPAC: 2-methylsulfanylacetonitrile
English name: (Methylthio)acetonitrile
Molecular formula: C3H5NS
Molecular weight: 87.14

Names & synonyms

35120-10-6MethylthioacetonitrileEINECS 252-383-0DTXSID30188623NSC 207831RefChem:818714DTXCID90111114252-383-0InChI=1/C3H5NS/c1-5-3-2-4/h3H2,1H(Methylthio)acetonitrile2-(methylsulfanyl)acetonitrile(Methylthio)-acetonitrile

Show more names

2-(Methylthio)acetonitrile(Methylthio)acetonitrile>Acetonitrile, (methylthio)-(Methylthio)acetonitrile,99%(METHYLTHIO)ACETONITRILE 99%(METHYLMERCAPTO)ACETONITRILEAcetonitrile, 2-(methylthio)-

2-methylsulfanylacetonitrileAcetonitrile, (methylthio)-MFCD00001925NSC-207831(Methylsulfanyl)acetonitrileNSC207831CH3SCH2CNMAZ4X63ZCG

Database identifiers

CAS: 35120-10-6
PubChem CID: 99295
DTXSID: DTXSID30188623
UNII: MAZ4X63ZCG
EC Number: 252-383-0
Nikkaji: J208.750B

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 49.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 5
Formal charge: 0
Complexity: 51.2

Experimental & physicochemical properties

SpringerMaterials PropertiesMolecular structure

Physicochemical properties

Boiling point: 61 · 61-63 °C15 mm Hg(lit.)
Density: 1.039 g/mL · 1.039 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.483(lit.)
Flash point: 154 °F · 154 °F
storage temp.: Refrigerator
form: clear liquid
Specific Gravity: 1.06 · 1.06
color: Colorless to Light yellow to Light orange
BRN: 1738015 · 1738015
InChI: InChI=1S/C3H5NS/c1-5-3-2-4/h3H2,1H3
InChIKey: ZRIGDBVSVFSVLL-UHFFFAOYSA-N
SMILES: C(#N)CSC
LogP: 0.331 · 0.331 (est)

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 45 reports by companies from 5 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 1760 8/PG 2
hs_code: 2930.90.9250
risk_code: 20/21/22-36/37
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xn
safety_code: 23-27-28-36/37/39-38
hazard_class: 6.1
packing_group: II
Hazard statements: H227-H302+H312+H332-H314-H302-H312-H315-H319-H332-H335
Precautionary statements: P280h-P305+P351+P338-P210-P260-P264-P270-P271-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P370+P378-P403+P235-P405-P501