3-Benzoylpropionitrile

HCID 138465

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Basic information

CAS: 5343-98-6
Standard SMILES: N#CCCC(=O)c1ccccc1
InChIKey: OSPRTYTUQJCKFF-UHFFFAOYSA-N
Molecular formula: C10H9NO
Average molar mass: 159.18 g/mol
Monoisotopic mass: 159.06841391

Names & identifiers

Preferred name: 3-Benzoylpropionitrile
IUPAC: 4-oxo-4-phenylbutanenitrile
English name: 4-Oxo-4-phenylbutanenitrile, 97
Molecular formula: C10H9NO
Molecular weight: 159.18

Names & synonyms

3-BenzoylpropionitrileRefChem:497951624-093-84-Oxo-4-phenylbutanenitrile5343-98-6beta-CyanopropiophenoneMFCD00126350.beta.-Cyanopropiophenone4-oxo-4-phenyl-butyronitrileNSC-5203-Cyano-1-phenylpropan-1-one2-Cyanoethyl phenyl ketone

Show more names

β-benzoylpropionitrileBenzenebutanenitrile, γ-oxo-4-keto-4-phenyl-butyronitrile4-Oxo-4-phenylbutanenitrile, 974-Oxo-4-phenylbutanenitrile 97%JR-8482, 4-Oxo-4-phenylbutanenitrile, 97%3-Benzoylpropio-nitrileBenzene,butanenitrile,gama-oxo-

NSC520phenacyl acetonitrilebeta-BenzoylpropionitrileKTS5NGB3ZQ3-CYANOPROPIOPHENONECambridge id 51020984-oxo-4-phenyl-butanenitrileSCHEMBL1941975

Database identifiers

CAS: 5343-98-6
PubChem CID: 138465
DTXSID: DTXSID80201598
UNII: KTS5NGB3ZQ
EC Number: 624-093-8
Nikkaji: J778.427I

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 40.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 195

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Physicochemical properties

Melting point: 74 · 74-78 °C
Boiling point: 114 °C/0.3mmHg · 114°C/0.3mmHg(lit.)
solubility: soluble in Methanol
form: powder to crystal
color: White to Light yellow
InChI: 1S/C10H9NO/c11-8-4-7-10(12)9-5-2-1-3-6-9/h1-3,5-6H,4,7H2
InChIKey: OSPRTYTUQJCKFF-UHFFFAOYSA-N
SMILES: O=C(CCC#N)c1ccccc1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319
Precautionary statements: 501 · P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xn
Risk Statements: 22 · 22
WGK Germany: 3 · 3
HS Code: 2926907090 · 2926907090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
hs_code: 2926907090
risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
Storage Class: 11 - Combustible Solids
Hazard statements: H302+H312+H332-H315-H319
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312