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

• ChemBase ID: 90314
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: ClCCCC(=O)c1ccc(cc1)O
• Canonical SMILES: ClCCCC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C10H11ClO2/c11-7-1-2-10(13)8-3-5-9(12)6-4-8/h3-6,12H,1-2,7H2
• InChIKey: HZCPODPQEZHXHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-(4-hydroxyphenyl)butan-1-one
• IUPAC Traditional name: 4-chloro-1-(4-hydroxyphenyl)butan-1-one
• Synonyms: 4-Chloro-4′-hydroxybutyrophenone; 4-Chloro-1-(4-hydroxyphenyl)-1-butanone; 4-Chloro-4'-hydroxybutyrophenone; 4-Chloro-1-(4-hydroxyphenyl)butan-1-one; 4-Chloro-4'-hydroxybutyrophenone; 4-Chloro-1-(4-hydroxyphenyl)butan-1-one; 4-氯-4′-羟基苯丁酮; 4-氯-4'-羟基苯丁酮

Database IDs

• CAS Number: 7150-55-2
• EC Number: 230-485-6
• MDL Number: MFCD00002362
• PubChem SID: 162077134
• PubChem CID: 81578

CALCULATED PROPERTIES

• Acid pKa: 7.7772403
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2880733
• LogD (pH = 7.4): 2.1394072
• Log P: 2.2903457
• Molar Refractivity: 52.6493 cm^3
• Polarizability: 20.182093 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-110°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-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%; 95+%; 98%
• Empirical Formula (Hill Notation): C10H11ClO2