2-benzyl-4-chlorophenol

• ChemBase ID: 85648
• Molecular Formular: C13H11ClO
• Molecular Mass: 218.67884
• Monoisotopic Mass: 218.04984265
• SMILES: Clc1cc(c(cc1)O)Cc1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)Cc1ccccc1)O
• InChI: InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2
• InChIKey: NCKMMSIFQUPKCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-4-chlorophenol
• IUPAC Traditional name: chlorophene
• Synonyms: 2-BENZYL-p-CHLOROPHENOL; Chlorophene; 2-Benzyl-4-chlorophenol; 4-Chloro-2-(phenylmethyl)phenol; 4-Chloro-α-phenyl-o-cresol; 2-Benzyl-4-chlorophenol; 2-Hydroxy-5-chlorodiphenylmethane; 4-Chloro-2-benzylphenol; 5-Chloro-2-hydroxydiphenylmethane; Bio-Clave; Clorofene; Clorophene; Ketolin H; NSC 59989; Neosabenyl; Nipacide BCP; Nipacide BCP 50; Preventol BP; Santophen; Santophen 1; Septiphene; Septol; o-Benzyl-p-chlorophenol; p-Chloro-o-benzylphenol; Chlorophene; 2-benzyl-4-chlorophenol; 氯苄酚; 2-苄基-4-氯苯酚; 2-苯甲基-4-氯苯酚

Database IDs

• CAS Number: 120-32-1
• EC Number: 204-385-8
• MDL Number: MFCD00020140
• Beilstein Number: 1959194
• Merck Index: 142407
• PubChem SID: 162072764; 24879046
• PubChem CID: 8425

CALCULATED PROPERTIES

• Acid pKa: 9.055033
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.365399
• LogD (pH = 7.4): 4.3560705
• Log P: 4.365519
• Molar Refractivity: 62.5809 cm^3
• Polarizability: 24.147131 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: Orange Solid
• Melting Point: 45-51°C; 46-49 °C(lit.); 47-50°C
• Boiling Point: 160-162 °C(lit.); 160-162°C/5mm
• Flash Point: 185°C(365°F)
• Density: 1.188 g/mL at 25 °C(lit.); 1.190

Safety Information

• Storage Condition: Refrigerator
• RTECS: GO7175000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3077; UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 22-37/38-41-50/53; R:22
• Safety Statements: 26-36/37/39-57; 26-39-60-61; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H335-H318-H400-H410; H302-H315-H318-H335-H410
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338-P501; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95%; 96%
• Linear Formula: C6H5CH2C6H3(Cl)OH

DETAILS

MP Biomedicals - 05201241

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 548618

Packaging
25 g in glass bottle

Toronto Research Chemicals - C375000

Chlorophene is a pharmaceutical and personal care product used in household, hospital and veterinary disinfectant preparations.

REFERENCES

• Zhang, H., et al.: Environ. Sci. Technol., 42, 5548 (2008)
• Feitosa-Felizzola, J., et al.: Environ. Poll., 157, 1317 (2008)
• Hennebel, T., et al.: Water Res., 44, 1458 (2008)
• Pinto, M., et al.: Microchem. J., 96, 225 (2008)