methyl 2-methoxybenzoate

• ChemBase ID: 123359
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: c1(C(=O)OC)c(OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1OC
• InChI: InChI=1S/C9H10O3/c1-11-8-6-4-3-5-7(8)9(10)12-2/h3-6H,1-2H3
• InChIKey: PFYHAAAQPNMZHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methoxybenzoate
• IUPAC Traditional name: methyl 2-methoxybenzoate
• Synonyms: methyl 2-methoxybenzoate; Methyl 2-methoxybenzoate; Methyl o-anisate; 2-Methoxybenzoic acid methyl ester; 2-甲氧基苯甲酸甲酯; 邻茴香酸甲酯

Database IDs

• CAS Number: 606-45-1
• EC Number: 210-118-6
• MDL Number: MFCD00008423
• Beilstein Number: 2207356
• PubChem SID: 24901281; 162217712; 24855426
• PubChem CID: 61151
• FEMA ID: 2717
• Council of Europe Number: 2192
• Flavis Number: 9.796

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8190515
• LogD (pH = 7.4): 1.8190515
• Log P: 1.8190515
• Molar Refractivity: 44.5465 cm^3
• Polarizability: 17.275724 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 246-248°C; 248 °C(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.157 g/mL at 25 °C(lit.); 1.160
• Refractive Index: 1.5340; n20/D 1.534(lit.)
• Organoleptic: hyacinth; herbaceous

Safety Information

• RTECS: DH3549000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 97%; 98%; 98+%; 99%
• Grade: Kosher; NI
• Linear Formula: CH3OC6H4CO2CH3

DETAILS

Sigma Aldrich - W271705

Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
5 kg in poly drum

Sigma Aldrich - 259659

Packaging
25 g in glass bottle