2-chloro-5-methylphenol

• ChemBase ID: 107170
• Molecular Formular: C7H7ClO
• Molecular Mass: 142.58288
• Monoisotopic Mass: 142.01854252
• SMILES: Cc1ccc(Cl)c(O)c1
• Canonical SMILES: Cc1ccc(c(c1)O)Cl
• InChI: InChI=1S/C7H7ClO/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,1H3
• InChIKey: SMFHPCZZAAMJJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methylphenol
• IUPAC Traditional name: 6-chloro-m-cresol
• Synonyms: 6-CHLORO-m-CRESOL; 6-Chloro-m-cresol; 2-Chloro-5-methylphenol; 2-Chloro-5-methylphenol; 6-氯间甲酚; 2-氯-5-甲基苯酚

Database IDs

• CAS Number: 615-74-7
• EC Number: 210-444-9
• MDL Number: MFCD00002175
• Beilstein Number: 2041487
• PubChem SID: 24849821; 162092951
• PubChem CID: 12008

CALCULATED PROPERTIES

• Acid pKa: 8.064226
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7859716
• LogD (pH = 7.4): 2.7026124
• Log P: 2.7871466
• Molar Refractivity: 37.8849 cm^3
• Polarizability: 14.580939 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-48°C; 46-48 °C(lit.)
• Boiling Point: 195-197°C; 196 °C(lit.)
• Flash Point: 177.8 °F; 81 °C; 81°C(177°F)
• Density: 1.215; 1.215 g/mL at 25 °C(lit.)

Safety Information

• RTECS: SK4930000
• European Hazard Symbols: Nature polluting (N); X; Irritant (Xi)
• UN Number: 3437; UN3437
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 20/21/22-37/38-41-50; 36/37/38
• Safety Statements: 26-36/37/39; 26-36/37/39-57
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H331-H315-H335-H318-H400; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3437 6.1/PG 2

Product Information

• Purity: 95+%; 99%
• Linear Formula: ClC6H3(CH3)OH

DETAILS

MP Biomedicals - 05202829

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 159557

Packaging
25, 100 g in glass bottle