4-chloro-3-ethylphenol

• ChemBase ID: 87191
• Molecular Formular: C8H9ClO
• Molecular Mass: 156.60946
• Monoisotopic Mass: 156.03419259
• SMILES: Clc1c(cc(cc1)O)CC
• Canonical SMILES: CCc1cc(O)ccc1Cl
• InChI: InChI=1S/C8H9ClO/c1-2-6-5-7(10)3-4-8(6)9/h3-5,10H,2H2,1H3
• InChIKey: DVKVZPIRWWREJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-ethylphenol
• IUPAC Traditional name: 4-chloro-3-ethylphenol
• Synonyms: 4-Chloro-3-ethylphenol 98%; 4-Chloro-3-ethylphenol; 4-chloro-3-ethylphenol; 4-氯-3-乙基苯酚

Database IDs

• CAS Number: 14143-32-9
• EC Number: 237-991-6
• MDL Number: MFCD00010822
• PubChem SID: 162074307; 24856895
• PubChem CID: 84223

CALCULATED PROPERTIES

• Acid pKa: 9.066299
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2315981
• LogD (pH = 7.4): 3.2225058
• Log P: 3.2317152
• Molar Refractivity: 42.4859 cm^3
• Polarizability: 16.395077 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-50 °C(lit.); 47 - 49°C
• Flash Point: 113 °C; 235.4 °F
• Hydrophobicity(logP): 3.513

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: ClC6H3(C2H5)OH

DETAILS

Sigma Aldrich - 279552

Packaging
25 g in glass bottle