ethyl 2-methylbenzoate

• ChemBase ID: 137883
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: CCOC(=O)c1ccccc1C
• Canonical SMILES: CCOC(=O)c1ccccc1C
• InChI: InChI=1S/C10H12O2/c1-3-12-10(11)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
• InChIKey: SOUAXOGPALPTTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methylbenzoate
• IUPAC Traditional name: ethyl 2-methylbenzoate
• Synonyms: Ethyl o-toluate; Ethyl 2-methylbenzoate; Ethyl o-toluate; Ethyl 2-methylbenzoate; o-Toluic acid ethyl ester; 邻甲基苯甲酸乙酯; 邻甲基苯甲酸乙酯; 邻甲苯甲酸乙酯

Database IDs

• CAS Number: 87-24-1
• EC Number: 201-734-6
• MDL Number: MFCD00009112
• Beilstein Number: 2042517
• PubChem SID: 162232144; 24855260; 24889294
• PubChem CID: 66598

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8469522
• LogD (pH = 7.4): 2.8469522
• Log P: 2.8469522
• Molar Refractivity: 47.8731 cm^3
• Polarizability: 18.351757 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 220-221 °C/731 mmHg(lit.); 227°C
• Flash Point: 195.8 °F; 91 °C; 91°C(195°F)
• Density: 1.032 g/mL at 25 °C(lit.); 1.033
• Refractive Index: 1.5070; n20/D 1.507; n20/D 1.507(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H227; H318
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A; P280-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: ≥98.0% (GC); 98+%; 99%
• Grade: purum
• Linear Formula: CH3C6H4CO2C2H5