2-methylbenzene-1,3-diol

• ChemBase ID: 104353
• Molecular Formular: C7H8O2
• Molecular Mass: 124.13722
• Monoisotopic Mass: 124.0524295
• SMILES: Cc1c(O)cccc1O
• Canonical SMILES: Oc1cccc(c1C)O
• InChI: InChI=1S/C7H8O2/c1-5-6(8)3-2-4-7(5)9/h2-4,8-9H,1H3
• InChIKey: ZTMADXFOCUXMJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbenzene-1,3-diol
• IUPAC Traditional name: 1,3-benzenediol, 2-methyl-
• Synonyms: 2-Methylresorcinol; 2,6-Dihydroxytoluene; 2-METHYLRESORCINOL; 2,6-DIHYDROXYTOLUENE; 2-Methylbenzene-1,3-diol; 2-甲基间苯二酚; 2,6-二羟基甲苯

Database IDs

• CAS Number: 608-25-3
• EC Number: 210-155-8
• MDL Number: MFCD00002271
• Beilstein Number: 2042177
• PubChem SID: 162091562; 24858264; 24863673; 24897216
• PubChem CID: 11843

CALCULATED PROPERTIES

• Acid pKa: 9.685869
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8795084
• LogD (pH = 7.4): 1.877306
• Log P: 1.8795365
• Molar Refractivity: 35.061 cm^3
• Polarizability: 13.302016 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-120 °C(lit.); 114-121 °C; 118-122°C; 120-122°C
• Boiling Point: 264 °C(lit.); 264°C; 264°C
• Flash Point: 135 °C; 135°C(275°F); 275 °F

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: VH2009500
• European Hazard Symbols: Corrosive (C); Toxic (T)
• UN Number: 1759; 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 3; II; III
• Australian Hazchem: 2X
• Risk Statements: 25-36/37/38; R:25; R:25-34
• Safety Statements: 26-36/37-45; 26-36-45; S:27/28-29-36/37/39-45; S:28-29-36/37/39-45
• EU Classification: C10
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥90% (GC); 90%; 98%
• Grade: technical; technical grade
• Linear Formula: CH3C6H3(OH)2

DETAILS

MP Biomedicals - 02155656

(2,6-Dihydroxytoluene)

MP Biomedicals - 05207027

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M80407

Packaging
100, 500 g in poly bottle

Sigma Aldrich - 302589

Packaging
25, 100 g in poly bottle