3-(3-chlorophenyl)-3-oxopropanenitrile

• ChemBase ID: 42758
• Molecular Formular: C9H6ClNO
• Molecular Mass: 179.60304
• Monoisotopic Mass: 179.0137915
• SMILES: c1cc(cc(c1)C(=O)CC#N)Cl
• Canonical SMILES: N#CCC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C9H6ClNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2
• InChIKey: IUDFNNHFARLIPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(3-chlorophenyl)-3-oxopropanenitrile
• Synonyms: 3-(3-Chlorophenyl)-3-oxopropanenitrile; 3-(3-Chlorophenyl)-3-oxopropanenitrile; 3-Chlorobenzoylacetonitrile; 3-Chlorophenacyl cyanide; 3-Oxo-3-(3-chlorophenyl)propionitrile; 3-Chloro-β-oxobenzenepropanenitrile; 3-Chlorobenzoylacetonitrile; 3-氧代-3-(3-氯苯基)丙腈; 3-氯-β-氧代苯丙烷腈; 3-氯苯甲酰乙腈

Database IDs

• CAS Number: 21667-62-9
• EC Number: 000-000-0
• MDL Number: MFCD00067891
• Beilstein Number: 2414476
• PubChem SID: 162047521; 24885662
• PubChem CID: 140855

CALCULATED PROPERTIES

• Acid pKa: 12.903323
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0851152
• LogD (pH = 7.4): 2.085114
• Log P: 2.0851154
• Molar Refractivity: 46.589 cm^3
• Polarizability: 17.63238 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C; 78-83°C; 79-83 °C; 82 - 84 °C; 82-84°C
• Hydrophobicity(logP): 1.508

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22; 22-36/37/38
• Safety Statements: 26-36/37; 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H312-H319-H332
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H6ClNO

DETAILS

Sigma Aldrich - 681857

Packaging
1, 5 g in glass bottle