Acetamide, 2-cyano-N-phenyl-

HCID 69296

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Basic information

CAS: 621-03-4
Standard SMILES: N#CCC(=O)Nc1ccccc1
InChIKey: XCTQPMCULSZKLT-UHFFFAOYSA-N
Molecular formula: C9H8N2O
Average molar mass: 160.17 g/mol
Monoisotopic mass: 160.06366288

Names & identifiers

Preferred name: Acetamide, 2-cyano-N-phenyl-
IUPAC: 2-cyano-N-phenylacetamide
English name: 2-CYANOACETANILIDE
Molecular formula: C9H8N2O
Molecular weight: 160.17

Names & synonyms

2-Cyano-N-phenylacetamide621-03-4Acetamide, 2-cyano-N-phenyl-N-Phenylcyanoacetamidealpha-CyanoacetanilideAcetanilide, 2-cyano-Cyanoacetic acid anilideNSC 6313EINECS 210-666-6DTXSID0060727RefChem:108800DTXCID4043222

Show more names

AKOS B0297262-Cyanacetanilid2-Cyanoacetanilide,98%2-Cyanoacetanilide >O-ACETAMIDOBENZONITRILEO-ACETAMINOBENZONITRILEN-Phenyl-2-cyanoacetamide

XCTQPMCULSZKLT-UHFFFAOYSA-N2-Cyanoacetanilide2-cyano-N-phenyl-acetamideMFCD00019840cyanoacetanilideNSC-6313NSC63132-cyano-acetanilide

Database identifiers

CAS: 621-03-4
PubChem CID: 69296
DTXSID: DTXSID0060727
ChEMBL: CHEMBL3334609
UNII: 7EXD3TBU3Z
EC Number: 210-666-6
Nikkaji: J95.783F

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 52.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 198

Physicochemical properties

Melting point: 198 · 198-202 °C
Boiling point: 286.07 °C · 286.07°C (rough estimate)
Density: 1.1846 · 1.1846 (rough estimate)
refractive index: 1.557 · 1.5570 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: -1.03 · -1.03±0.10(Predicted)
color: White to Light yellow
CAS DataBase Reference: 621 · 621-03-4
FDA UNII: 7 EXD3TBU3Z · 7EXD3TBU3Z
EPA Substance Registry System: 2 · Acetamide, 2-cyano-N-phenyl- (621-03-4)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332
Precautionary statements: 280 · P280
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22
Safety Statements: 24 · 24/25
TSCA: TSCA listed
HS Code: 29269095 · 29269095

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.