4-ethenyl-2-methoxyphenol

• ChemBase ID: 3186
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: COc1cc(C=C)ccc1O
• Canonical SMILES: COc1cc(C=C)ccc1O
• InChI: InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3
• InChIKey: YOMSJEATGXXYPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethenyl-2-methoxyphenol
• IUPAC Traditional name: 2-methoxy-4-vinylphenol; 2-methoxy-4-vinyl-phenol
• Synonyms: 2-Methoxy-4-Vinyl-Phenol; 4-Hydroxy-3-methoxystyrene; 4-Vinylguaiacol; p-Vinylguaiacol; p-Vinicatechol-o-methyl ether; 2-Methoxy-4-vinylphenol; 2-Methoxy-4-vinylphenol; 2-甲氧基-4-乙烯基苯酚; 2-甲氧基-4-乙烯苯酚

Database IDs

• CAS Number: 7786-61-0
• EC Number: 232-101-2
• MDL Number: MFCD00015437
• Beilstein Number: 2044521
• PubChem SID: 24901240; 160966630; 46506755
• PubChem CID: 332
• CHEBI ID: 42438
• Chemspider ID: 325
• DrugBank ID: DB03514
• FEMA ID: 2675
• KEGG ID: C17883
• Unique Ingredient Identifier: DA069CTH0O
• Wikipedia Title: 2-Methoxy-4-vinylphenol
• Council of Europe Number: 177
• Flavis Number: 4.009

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.034622
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2486987
• LogD (pH = 7.4): 2.2477117
• Log P: 2.2487113
• Molar Refractivity: 44.1884 cm^3
• Polarizability: 16.964897 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.84
• LOG S: -1.31
• Solubility (Water): 7.42e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 25-29°C
• Boiling Point: 108-110°C/3mm; 224 °C(lit.); 224°C
• Flash Point: >100°C(212°F); 113 °C; 235.4 °F
• Density: 1.11 g/mL at 25 °C(lit.); 1.110
• Refractive Index: 1.5818; n20/D 1.582(lit.)
• Organoleptic: apple; spicy; peanut; wine-like

Safety Information

• RTECS: SL8205000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 95+%; 97%, stab. with 0.01% BHT; 98%
• Grade: Halal; Kosher; NI
• Linear Formula: CH3OC6H3(CH=CH2)OH

DETAILS

DrugBank - DB03514

Drug information: experimental

Sigma Aldrich - W267511

Packaging
Packaged in glass bottles