(Methylsulfonyl)acetonitrile (HCID 75283)

Overview

(methylsulfonyl)acetonitrile is an aliphatic nitrile.

Names & identifiers

Preferred name: (Methylsulfonyl)acetonitrile
IUPAC: 2-methylsulfonylacetonitrile
English name: Methylsulfonylacetonitrile
Molecular formula: C3H5NO2S
Molecular weight: 119.14

Names & synonyms

2274-42-2Methylsulfonylacetonitrile2-(Methylsulfonyl)acetonitrile(methylsulfonyl)acetonitrileMesylacetonitrile2-methylsulfonylacetonitrileACETONITRILE, 2-(METHYLSULFONYL)-H5U7X5ZYL7EINECS 218-888-5NSC-207832CHEBI:32444DTXSID40177280

Show more names

2-mesylacetonitrileMethylsufonylacetonitrileCYANOMETHYLSULFONYLMETHANECyanomethyl methyl sulphoneMethylsulphonylacetonitrile

NSC 207832RefChem:70152DTXCID1099771218-888-5FOTRKCAZUSJCQD-UHFFFAOYSA-NInChI=1/C3H5NO2S/c1-7(5,6)3-2-4/h3H2,1H2-methanesulfonylacetonitrileMethanesulfonylacetonitrile

Database identifiers

CAS: 2274-42-2
PubChem CID: 75283
DTXSID: DTXSID40177280
ChEMBL: CHEMBL4468738
ChEBI: CHEBI:32444
UNII: H5U7X5ZYL7
EC Number: 218-888-5
Nikkaji: J208.707C

Properties

Computed structural properties

XLogP: -1.4
Topological polar surface area: 66.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 7
Formal charge: 0
Complexity: 177

Experimental & physicochemical properties

LogP-1.42

Physicochemical properties

Melting point: 81 · 81-84 °C(lit.)
Boiling point: 360.6 · 360.6±25.0 °C(Predicted)
Density: 1.288 · 1.288±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: Powder or Crystalline Powder
color: White to off-white
Water Solubility: Slightly soluble in water.
BRN: 969929 · 969929
InChI: InChI=1S/C3H5NO2S/c1-7(5,6)3-2-4/h3H2,1H3
InChIKey: FOTRKCAZUSJCQD-UHFFFAOYSA-N
SMILES: C(#N)CS(C)(=O)=O
CAS DataBase Reference: 2274 · 2274-42-2(CAS DataBase Reference)
FDA UNII: 5 U7X5ZYL7 · H5U7X5ZYL7
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332
Precautionary statements: 261 · P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,T
Risk Statements: 20 · 20/21/22
Safety Statements: 22 · 22-26-36
RIDADR: 3439 · UN 3439 6.1/PG 3
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 2926907090 · 2926907090
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
Limited Quantities: 5 kg · 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 (93.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (93.9%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: UN 3439 6.1/PG 3
hs_code: 2926907090
risk_code: 20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,T
safety_code: 22-26-36
hazard_class: 6.1
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: III
Hazard statements: H302+H312+H332
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
Precautionary statements: P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312

Chemistry & industry

Applications

UsesMethylsulfonylacetonitrile is used in preparation of substituted pyrimidinylamino isoquinoline and naphthyridine compounds as inhibitors of mutant forms of EGFR.

Uses(Methylsulfonyl)acetonitrile was used in the synthesis of:substituted δ-pyrone ring analogues 4,9-dihydropyrrolo[2,1-b]quinazolines containing electron withdrawing groups at the 3-position