Tosylacetonitrile

HCID 79776

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 5697-44-9
Standard SMILES: Cc1ccc(S(=O)(=O)CC#N)cc1
InChIKey: BBNNLJMGPASZPD-UHFFFAOYSA-N
Molecular formula: C9H9NO2S
Average molar mass: 195.24 g/mol
Monoisotopic mass: 195.0353997

Names & identifiers

Preferred name: Tosylacetonitrile
IUPAC: 2-(4-methylphenyl)sulfonylacetonitrile
English name: 4-(Methylphenyl)sulfonylacetonitrile
Molecular formula: C9H9NO2S
Molecular weight: 195.24

Names & synonyms

Tosylacetonitrile3XRA8X3VVZEINECS 227-173-7NSC-125922DTXSID90205547NSC 125922RefChem:898632DTXCID20128038227-173-75697-44-9p-Toluenesulfonylacetonitrile2-tosylacetonitrile

Show more names

IFLAB-BB F1085-0009OTAVA-BB BB0125330361Bempedoic acid Impurity 163-ToluenesulfonylacetonitrileP-(CYANOMETHYLSULFONYL)TOLUENE

[(4-Methylphenyl)sulfonyl]acetonitrilep-Tolylsulfonylacetonitrile4-Toluenesulfonylacetonitrile2-(4-methylbenzenesulfonyl)acetonitrile2-(4-methylphenyl)sulfonylacetonitrileMFCD00039487Acetonitrile, [(4-methylphenyl)sulfonyl]-(Toluene-4-sulfonyl)-acetonitrile

Database identifiers

CAS: 5697-44-9
PubChem CID: 79776
DTXSID: DTXSID90205547
UNII: 3XRA8X3VVZ
EC Number: 227-173-7
Nikkaji: J150.552A

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 66.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 298

Physicochemical properties

Melting point: 147 · 147-151 °C
Boiling point: 400.9 · 400.9±45.0 °C(Predicted)
Density: 1.2721 · 1.2721 (rough estimate)
refractive index: 1.527 · 1.5270 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
color: White to Almost white
BRN: 1842131 · 1842131
CAS DataBase Reference: 5697 · 5697-44-9(CAS DataBase Reference)
FDA UNII: 3 XRA8X3VVZ · 3XRA8X3VVZ
NIST Chemistry Reference: P-toluenesulfonylacetonitrile(5697-44-9)
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 302 · H302-H312-H315-H319-H331-H335
Precautionary statements: 261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xn,T
Risk Statements: 20 · 20/21/22
Safety Statements: 36 · 36/37
RIDADR: 3276 · 3276
Hazard Note: Toxic
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29309099 · 29309099
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

Safety data

ridadr: 3276
hs_code: 29309099
risk_code: 20/21/22
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xn,T
hazard_note: Toxic
safety_code: 36/37
hazard_class: 6.1
packing_group: III
Hazard statements: H302-H312-H315-H319-H331-H335
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P261-P280-P304+P340-P305+P351+P338-P405-P501a