3-acetylbenzonitrile

• ChemBase ID: 7837
• Molecular Formular: C9H7NO
• Molecular Mass: 145.15798
• Monoisotopic Mass: 145.05276385
• SMILES: CC(=O)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C9H7NO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5H,1H3
• InChIKey: SBCFGFDAZCTSRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetylbenzonitrile
• IUPAC Traditional name: M-cyanoacetophenone
• Synonyms: 3′-Cyanoacetophenone; 3-Acetylbenzonitrile; 3-Acetyl-benzonitrile; 3'-Cyanoacetophenone; 3-Acetylbenzonitrile; 3'-Cyanoacetophenone; 间乙酰基苯腈; 3-乙酰苯腈; 3-乙酰基苯甲腈

Database IDs

• CAS Number: 6136-68-1
• EC Number: 228-110-6
• MDL Number: MFCD00001806
• Beilstein Number: 2079629
• PubChem SID: 24857570; 160971144
• PubChem CID: 80222

CALCULATED PROPERTIES

• Acid pKa: 15.908375
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3869895
• LogD (pH = 7.4): 1.3869895
• Log P: 1.3869895
• Molar Refractivity: 42.1824 cm^3
• Polarizability: 15.890298 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-58°C; 97-101°C; 98-100 °C(lit.); 99 - 100°C; 99-100°C
• Boiling Point: 119°C/1mm; 120°C/5mm
• Hydrophobicity(logP): 1.19

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT, IRRITANT-HARMFUL
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: true; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 97+%; 98%
• Linear Formula: CH3COC6H4CN

DETAILS

Sigma Aldrich - 292214

Packaging
1, 5 g in glass bottle