methyl 2-hydroxy-5-methoxybenzoate

• ChemBase ID: 69807
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: C(=O)(c1c(ccc(c1)OC)O)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)OC)O
• InChI: InChI=1S/C9H10O4/c1-12-6-3-4-8(10)7(5-6)9(11)13-2/h3-5,10H,1-2H3
• InChIKey: DFNBGZODMHWKKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-5-methoxybenzoate
• IUPAC Traditional name: methyl 2-hydroxy-5-methoxybenzoate
• Synonyms: Methyl 2-hydroxy-5-methoxybenzoate; Methyl 5-methoxysalicylate; Methyl 2-hydroxy-5-methoxybenzoate; 2-羟基-5-甲氧基苯甲酸甲酯; 5-甲氧基水杨酸甲酯

Database IDs

• CAS Number: 2905-82-0
• MDL Number: MFCD00017185
• PubChem SID: 162035532; 24869219
• PubChem CID: 4072341

CALCULATED PROPERTIES

• Acid pKa: 10.137788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1654763
• LogD (pH = 7.4): 2.1646984
• Log P: 2.165486
• Molar Refractivity: 46.5274 cm^3
• Polarizability: 17.91656 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 235-240 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.223 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.544(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 98%
• Linear Formula: CH3OC6H3(OH)CO2CH3

DETAILS

Sigma Aldrich - 456683

Packaging
5, 25 mL in glass bottle