4-methylbenzene-1,3-diol

• ChemBase ID: 139702
• Molecular Formular: C7H8O2
• Molecular Mass: 124.13722
• Monoisotopic Mass: 124.0524295
• SMILES: Cc1ccc(cc1O)O
• Canonical SMILES: Oc1ccc(c(c1)O)C
• InChI: InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3
• InChIKey: FNYDIAAMUCQQDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1,3-diol
• IUPAC Traditional name: 1,3-benzenediol, 4-methyl-
• Synonyms: 4-Methylbenzene-1,3-diol; 2,4-Toluenediol; 1,3-Dihydroxy-4-methylbenzene; 2,4-Dihydroxyphenylmethane; 2,4-Dihydroxytoluene; 4-Methyl-1,3-benzenediol; 4-Methylresorcinol; 1,3-二羟基-4-甲基苯; 2,4-二羟基甲苯; 2,4-二羟基苯基甲烷; 4-甲基-1,3-苯二酚; 4-甲基间苯二酚

Database IDs

• CAS Number: 496-73-1
• EC Number: 207-827-8
• MDL Number: MFCD00016452
• PubChem SID: 162233950; 24884301
• PubChem CID: 10333

CALCULATED PROPERTIES

• Acid pKa: 9.6157055
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8795035
• LogD (pH = 7.4): 1.8769162
• Log P: 1.8795365
• Molar Refractivity: 35.061 cm^3
• Polarizability: 13.300604 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-108 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: H3CC6H3(OH)2

DETAILS

Sigma Aldrich - 657581

Packaging
1, 5 g in glass bottle