4-methylbenzene-1,2-diol

• ChemBase ID: 3742
• Molecular Formular: C7H8O2
• Molecular Mass: 124.13722
• Monoisotopic Mass: 124.0524295
• SMILES: Cc1ccc(O)c(O)c1
• Canonical SMILES: Cc1ccc(c(c1)O)O
• InChI: InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
• InChIKey: ZBCATMYQYDCTIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1,2-diol
• IUPAC Traditional name: 4-methyl-1,2-benzenediol
• Synonyms: 4-Methyl-1,2-Benzenediol; 4-METHYLCATECHOL; 3,4-Dihydroxytoluene; 4-Methyl-1,2-benzenediol; 4-Methylcatechol; 3,4-二羟基甲苯; 4-甲基-1,2-苯二酚; 4-甲基儿茶酚

Database IDs

• CAS Number: 452-86-8
• EC Number: 207-214-5
• MDL Number: MFCD00002205
• Beilstein Number: 636512
• PubChem SID: 24896842; 24878059; 160967180; 46507108
• PubChem CID: 9958

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.552176
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8794982
• LogD (pH = 7.4): 1.8765072
• Log P: 1.8795365
• Molar Refractivity: 35.061 cm^3
• Polarizability: 13.301254 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.02
• LOG S: -0.52
• Solubility (Water): 3.79e+01 g/l

PROPERTIES

Physical Property

• Melting Point: 64-66 °C; 67-69 °C(lit.); 67-69°C
• Boiling Point: 251 °C(lit.); 251°C
• Flash Point: 140 °C; 140°C(284°F); 284 °F
• Density: 1.129 g/mL at 25 °C(lit.)

Safety Information

• RTECS: UX1915000
• 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; 26-36/37
• TSCA Listed: 否
• 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: ≥95%; ≥95.0% (HPLC); 96%
• Grade: purum
• Linear Formula: CH3C6H3-1,2-(OH)2

DETAILS

MP Biomedicals - 02155491

(4-Methyl-1,2-benzenediol) Tan crystals.

DrugBank - DB04120

Drug information: experimental

Sigma Aldrich - M34200

Packaging
100, 500 g in poly bottle
5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. M34200.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.