4-chloro-5-methyl-2-(propan-2-yl)phenol

• ChemBase ID: 107125
• Molecular Formular: C10H13ClO
• Molecular Mass: 184.66262
• Monoisotopic Mass: 184.06549272
• SMILES: CC(C)c1c(O)cc(C)c(Cl)c1
• Canonical SMILES: CC(c1cc(Cl)c(cc1O)C)C
• InChI: InChI=1S/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3
• InChIKey: KFZXVMNBUMVKLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methyl-2-(propan-2-yl)phenol
• IUPAC Traditional name: chlorothymol
• Synonyms: 6-CHLOROTHYMOL; Chlorothymol; 4-Chloro-2-isopropyl-5-methylphenol; 4-Chlorothymol; 氯代百里酚; 4-氯-2-异丙基-5-甲基苯酚

Database IDs

• CAS Number: 89-68-9
• EC Number: 201-930-1
• MDL Number: MFCD00002326
• Beilstein Number: 2084453
• Merck Index: 142170
• PubChem SID: 162093787; 24855808
• PubChem CID: 6982

CALCULATED PROPERTIES

• Acid pKa: 9.552148
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0321174
• LogD (pH = 7.4): 4.0291243
• Log P: 4.0321555
• Molar Refractivity: 52.0757 cm^3
• Polarizability: 19.996925 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-61°C; 60-62 °C(lit.)
• Boiling Point: 259-263°C

Safety Information

• Storage Warning: Light Sensitive
• RTECS: XP2620000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 是
• 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

Product Information

• Purity: 99%
• Linear Formula: (CH3)2CHC6H2(Cl)(CH3)OH

DETAILS

MP Biomedicals - 05202659

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 261416

Packaging
25 g in glass bottle