3-chloro-1-phenylprop-2-en-1-one

• ChemBase ID: 142614
• Molecular Formular: C9H7ClO
• Molecular Mass: 166.60428
• Monoisotopic Mass: 166.01854252
• SMILES: c1ccc(cc1)C(=O)/C=C/Cl
• Canonical SMILES: Cl/C=C/C(=O)c1ccccc1
• InChI: InChI=1S/C9H7ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-7H
• InChIKey: MHZUGELJKUYWQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-phenylprop-2-en-1-one
• IUPAC Traditional name: 3-chloro-1-phenylprop-2-en-1-one
• Synonyms: 3-Chloroacrylophenone; 2-Benzoylvinyl chloride; 3-Chloro-1-phenyl-2-propen-1-one; 2-苯甲酰乙烯基氯; 3-氯-1-苯基-2-丙烯-1-酮

Database IDs

• CAS Number: 3306-07-8
• MDL Number: MFCD01673879
• Beilstein Number: 774420
• PubChem SID: 162236840
• PubChem CID: 6380917

CALCULATED PROPERTIES

• Acid pKa: 15.577257
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.604384
• LogD (pH = 7.4): 2.604384
• Log P: 2.604384
• Molar Refractivity: 45.9101 cm^3
• Polarizability: 17.48603 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0%; ≥96.0% (GC)
• Empirical Formula (Hill Notation): C9H7ClO

DETAILS

Sigma Aldrich - 688673

Packaging
1, 5 g in glass bottle