3-methoxybenzene-1,2-diol

• ChemBase ID: 107661
• Molecular Formular: C7H8O3
• Molecular Mass: 140.13662
• Monoisotopic Mass: 140.04734412
• SMILES: COc1cccc(O)c1O
• Canonical SMILES: COc1cccc(c1O)O
• InChI: InChI=1S/C7H8O3/c1-10-6-4-2-3-5(8)7(6)9/h2-4,8-9H,1H3
• InChIKey: LPYUENQFPVNPHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxybenzene-1,2-diol
• IUPAC Traditional name: 1,2-benzenediol, 3-methoxy-
• Synonyms: 1,2-Dihydroxy-3-methoxybenzene; 3-Methoxypyrocatechol; Pyrogallol monomethyl ether; 3-Methoxycatechol; 2,3-Dihydroxyanisole; Pyrogallol 1-methyl ether; 3-METHOXYCATECHOL; 3-Methoxybenzene-1,2-diol; 1,2-二羟基-3-甲氧苯; 3-甲氧基邻苯二酚; 酚单甲醚; 3-甲氧基儿茶酚; 3-甲氧基苯邻二酚

Database IDs

• CAS Number: 934-00-9
• EC Number: 213-276-4
• MDL Number: MFCD00002191
• Beilstein Number: 1909165
• PubChem SID: 162093993; 24896634
• PubChem CID: 13622

CALCULATED PROPERTIES

• Acid pKa: 9.564343
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2084067
• LogD (pH = 7.4): 1.2054996
• Log P: 1.2084439
• Molar Refractivity: 36.483 cm^3
• Polarizability: 14.079523 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-43 °C; 38-43 °C(lit.); 40-43°C
• Boiling Point: 146-147 °C/15 mmHg(lit.); 146-147°C/15mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• RTECS: CZ9002750
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• 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: ≥90% (NT); 95+%; 98%; 99%
• Grade: technical
• Linear Formula: CH3OC6H3(OH)2

DETAILS

MP Biomedicals - 05204521

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M13203

Packaging
5, 25 g in glass bottle