1-(3-chlorophenyl)propan-1-one

• ChemBase ID: 92274
• Molecular Formular: C9H9ClO
• Molecular Mass: 168.62016
• Monoisotopic Mass: 168.03419259
• SMILES: O=C(c1cc(ccc1)Cl)CC
• Canonical SMILES: CCC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C9H9ClO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
• InChIKey: PQWGFUFROKIJBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)propan-1-one
• IUPAC Traditional name: 1-(3-chlorophenyl)propan-1-one
• Synonyms: 1-(3-chlorophenyl)propan-1-one; 3′-Chloropropiophenone; 3'-Chloro propiophenone; 1-(3-Chlorophenyl)propan-1-one; 3'-Chloropropiophenone; 3′-氯苯丙酮

Database IDs

• CAS Number: 936-59-4; 34841-35-5
• EC Number: 252-242-3
• MDL Number: MFCD00009925
• PubChem SID: 162078972; 24854919
• PubChem CID: 587128

CALCULATED PROPERTIES

• Acid pKa: 16.536825
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8354738
• LogD (pH = 7.4): 2.8354738
• Log P: 2.8354738
• Molar Refractivity: 45.8925 cm^3
• Polarizability: 17.767063 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-47 °C(lit.); 45-47°C
• Boiling Point: 123-124°C/13mm; 124 °C/14 mmHg(lit.)
• Flash Point: >110°C; >113 °C; >235.4 °F

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%
• Linear Formula: ClC6H4COC2H5

DETAILS

Sigma Aldrich - 248193

Packaging
50, 250 g in glass bottle