methyl benzoate

• ChemBase ID: 138570
• Molecular Formular: C8H8O2
• Molecular Mass: 137.14057484
• Monoisotopic Mass: 137.05578433
• SMILES: CO[13C](=O)c1ccccc1
• Canonical SMILES: CO[13C](=O)c1ccccc1
• InChI: InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3/i8+1
• InChIKey: QPJVMBTYPHYUOC-VJJZLTLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl benzoate
• IUPAC Traditional name: methyl benzoate
• Synonyms: Methyl benzoate-α-13C; 苯甲酸甲酯-α-13C

Database IDs

• CAS Number: 36712-21-7
• MDL Number: MFCD00084019
• PubChem SID: 24872546; 162232824
• PubChem CID: 12214121

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9767228
• LogD (pH = 7.4): 1.9767228
• Log P: 1.9767228
• Molar Refractivity: 38.0833 cm^3
• Polarizability: 14.744496 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -12 °C(lit.)
• Boiling Point: 198-199 °C(lit.)
• Flash Point: 181.4 °F; 83 °C
• Density: 1.102 g/mL at 25 °C
• Refractive Index: n20/D 1.517(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/21/22-36/37/38-42/43
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H317-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 137.14 by atom % calculation
• Linear Formula: C6H513CO2CH3

DETAILS

Sigma Aldrich - 490253

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.