3-chloro-4-methylphenol

• ChemBase ID: 7528
• Molecular Formular: C7H7ClO
• Molecular Mass: 142.58288
• Monoisotopic Mass: 142.01854252
• SMILES: c1c(c(cc(c1)O)Cl)C
• Canonical SMILES: Oc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C7H7ClO/c1-5-2-3-6(9)4-7(5)8/h2-4,9H,1H3
• InChIKey: VQZRLBWPEHFGCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-methylphenol
• IUPAC Traditional name: phenol, 3-chloro-4-methyl-
• Synonyms: 2-Chloro-4-hydroxytoluene; 3-Chloro-p-cresol; 3-Chloro-4-methylphenol 98%; 3-Chloro-4-methylphenol; 3-Chloro-4-methylphenol; 3-氯-4-甲基苯酚

Database IDs

• CAS Number: 615-62-3
• EC Number: 210-439-1
• MDL Number: MFCD00060319
• PubChem SID: 160970835
• PubChem CID: 14853

CALCULATED PROPERTIES

• Acid pKa: 9.209662
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7870624
• LogD (pH = 7.4): 2.7805054
• Log P: 2.7871466
• Molar Refractivity: 37.8849 cm^3
• Polarizability: 14.566798 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-53 °C; 51-53°C; 55-56°C
• Boiling Point: 228°C; 228°C

Safety Information

• Storage Warning: IRRITANT, CORROSIVE; Toxic/Harmful
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: UN3437
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 20/21/22-37/38-41; 20/21/22-37/38-41-50
• Safety Statements: 26-36/37/39-57; 26-39
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS06; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H315-H335-H318-H400; H302-H312-H315-H318-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H7ClO

DETAILS

Sigma Aldrich - 708224

Packaging
1, 5 g in glass bottle