3-methoxy-5-methylphenol

• ChemBase ID: 140505
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: Cc1cc(cc(c1)OC)O
• Canonical SMILES: COc1cc(C)cc(c1)O
• InChI: InChI=1S/C8H10O2/c1-6-3-7(9)5-8(4-6)10-2/h3-5,9H,1-2H3
• InChIKey: NOTCZLKDULMKBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-methylphenol
• IUPAC Traditional name: 3-methoxy-5-methylphenol
• Synonyms: O-Methylorcinol; Orsin Monomethyl Ether; 3-Methoxy-5-methylphenol; 3-Hydroxy-5-methoxytoluene; 5-Methoxy-m-cresol; Orcinol monomethyl ether; 3-Methoxy-5-methylphenol; 3-羟基-5-甲氧基甲苯; 5-甲氧基间甲酚; 苔黑素单甲醚; 3-甲氧基-5-甲基苯酚

Database IDs

• CAS Number: 3209-13-0
• EC Number: 221-716-1
• MDL Number: MFCD00059261
• PubChem SID: 162234749; 24885600
• PubChem CID: 76674

CALCULATED PROPERTIES

• Acid pKa: 9.615188
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0253975
• LogD (pH = 7.4): 2.0228083
• Log P: 2.0254307
• Molar Refractivity: 39.5433 cm^3
• Polarizability: 15.212015 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-63 °C(lit.); 60-66°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3C6H3(OCH3)OH

DETAILS

Sigma Aldrich - 680893

Packaging
1, 5 g in glass bottle