4-chloro-1-(4-methoxyphenyl)butan-1-one

• ChemBase ID: 136780
• Molecular Formular: C11H13ClO2
• Molecular Mass: 212.67272
• Monoisotopic Mass: 212.06040734
• SMILES: COc1ccc(cc1)C(=O)CCCCl
• Canonical SMILES: ClCCCC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C11H13ClO2/c1-14-10-6-4-9(5-7-10)11(13)3-2-8-12/h4-7H,2-3,8H2,1H3
• InChIKey: NGBTWDPPZFGUAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-(4-methoxyphenyl)butan-1-one
• IUPAC Traditional name: 4-chloro-1-(4-methoxyphenyl)butan-1-one
• Synonyms: 4-Chloro-4′-methoxybutyrophenone; 3-Chloropropyl 4-methoxyphenyl ketone; 4-Chloro-4'-methoxybutyrophenone; 4-氯-4′-甲氧苯丁酮; 4-氯-4'-甲氧基苯丁酮

Database IDs

• CAS Number: 40877-19-8
• EC Number: 255-125-5
• MDL Number: MFCD00018995
• Beilstein Number: 880054
• PubChem SID: 162231049; 24878785
• PubChem CID: 96414

CALCULATED PROPERTIES

• Acid pKa: 16.221605
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4362397
• LogD (pH = 7.4): 2.4362397
• Log P: 2.4362397
• Molar Refractivity: 57.1316 cm^3
• Polarizability: 22.087421 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-33°C; 32-35 °C(lit.)
• Boiling Point: 159-163°C/2mm
• Flash Point: >110 °C; >110°C(230°F); >230 °F

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: Cl(CH2)3COC6H4OCH3