3-Cyanobenzamide

HCID 76974

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Basic information

CAS: 3441-01-8
Standard SMILES: N#Cc1cccc(C(N)=O)c1
InChIKey: PAQVSWFCADWSLB-UHFFFAOYSA-N
Molecular formula: C8H6N2O
Average molar mass: 146.15 g/mol
Monoisotopic mass: 146.04801281

Names & identifiers

Preferred name: 3-Cyanobenzamide
IUPAC: 3-cyanobenzamide
English name: 3-CYANO-BENZAMIDE
Molecular formula: C8H6N2O
Molecular weight: 146.15

Names & synonyms

3-Cyanobenzamidem-CyanobenzamideBenzamide, 3-cyano-Benzamide, m-cyano-BRN 1907971DTXSID401879854-09-00-03297 (Beilstein Handbook Reference)RefChem:278707Benzamide, m-cyano-(8CI)DTXCID00110476870-580-53441-01-8

Show more names

3-Cyano-benzamideMFCD00017574Benzamide, m-cyano- (8CI)Benzamide, 3-cyano- (9CI)m-cyano-benzamid3-cyano-benzamid3-cyano benzamideSCHEMBL171168

Database identifiers

CAS: 3441-01-8
PubChem CID: 76974
DTXSID: DTXSID40187985
EC Number: 870-580-5
Nikkaji: J691.022J

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 66.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 203

Experimental & physicochemical properties

LogP0.52

Physicochemical properties

Melting point: 222 °C · 222 °C(Solv: acetonitrile (75-05-8))
Boiling point: 327.7 · 327.7±25.0 °C(Predicted)
Density: 1.24 · 1.24±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: 15.1 · 15.10±0.50(Predicted)
Appearance: White to off-white Solid
InChI: 1S/C8H6N2O/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H2,10,11)
InChIKey: PAQVSWFCADWSLB-UHFFFAOYSA-N
SMILES: NC(=O)c1cccc(c1)C#N
EWG's Food Scores: 1 · 1
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 317 · H317-H319
Precautionary statements: 280 · P280-P305+P351+P338
Risk Statements: 36 · 36
Safety Statements: 26 · 26
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT
HS Code: 2926907090 · 2926907090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.