3-methylbenzene-1,2-diol

• ChemBase ID: 3132
• Molecular Formular: C7H8O2
• Molecular Mass: 124.13722
• Monoisotopic Mass: 124.0524295
• SMILES: Cc1cccc(O)c1O
• Canonical SMILES: Oc1c(C)cccc1O
• InChI: InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3
• InChIKey: PGSWEKYNAOWQDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbenzene-1,2-diol
• IUPAC Traditional name: 3-methyl-benzene-1,2-diol; 3-methylcatechol
• Synonyms: 3-Methyl-Benzene-1,2-Diol; 3-Methylcatechol; 3-Methylbenzene-1,2-diol; 2,3-Dihydroxytoluene; 3-Methylcatechol; 3-Methylbenzene-1,2-diol 98%; 3-甲基邻苯二酚; 3-甲基苯邻二酚

Database IDs

• CAS Number: 488-17-5
• EC Number: 207-672-6
• MDL Number: MFCD00016435
• Beilstein Number: 774602
• PubChem SID: 160966576; 46506813; 24896838
• PubChem CID: 340

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.594385
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8795018
• LogD (pH = 7.4): 1.8767867
• Log P: 1.8795365
• Molar Refractivity: 35.061 cm^3
• Polarizability: 13.302705 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.03
• LOG S: -0.53
• Solubility (Water): 3.67e+01 g/l

PROPERTIES

Physical Property

• Melting Point: 62-68°C; 65-68 °C(lit.); 65-68°C
• Boiling Point: 241 °C(lit.); 241°C; 241°C
• Flash Point: 140°C(284°F)

Safety Information

• Storage Warning: Harmful/Irritant
• RTECS: UX1910000
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332-H315-H319-H335; 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

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3C6H3-1,2-(OH)2

DETAILS

DrugBank - DB03454

Drug information: experimental

Sigma Aldrich - M34006

Packaging
25 g in glass bottle