1-(4-chlorophenyl)but-3-en-1-ol

• ChemBase ID: 144630
• Molecular Formular: C10H11ClO
• Molecular Mass: 182.64674
• Monoisotopic Mass: 182.04984265
• SMILES: C=CCC(c1ccc(cc1)Cl)O
• Canonical SMILES: C=CCC(c1ccc(cc1)Cl)O
• InChI: InChI=1S/C10H11ClO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h2,4-7,10,12H,1,3H2
• InChIKey: GJODRJDLQVBTMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)but-3-en-1-ol
• IUPAC Traditional name: 1-(4-chlorophenyl)but-3-en-1-ol
• Synonyms: 1-(4-Chlorophenyl)-3-buten-1-ol; 1-(4-氯苯基)-3-丁烯-1-醇

Database IDs

• CAS Number: 14506-33-3
• MDL Number: MFCD03427246
• PubChem SID: 162238842; 24879908
• PubChem CID: 2757771

CALCULATED PROPERTIES

• Acid pKa: 14.3840685
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8896189
• LogD (pH = 7.4): 2.8896189
• Log P: 2.8896189
• Molar Refractivity: 51.2666 cm^3
• Polarizability: 19.924696 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140 °C/2 mmHg(lit.); 140°C/2mm
• Density: 1.137; 1.137 g/mL at 25 °C(lit.)
• Refractive Index: 1.5440; n20/D 1.5440(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Linear Formula: ClC6H4CH(OH)CH2CH=CH2

DETAILS

Sigma Aldrich - 561010

Packaging
5 g in glass bottle