Methyl benzoate
Properties
- Molecular formula
- C8H8O2
- Molar mass
- 136.15 g/mol
- Exact mass
- 136.0524 Da
- Density
- 1.094 g/mL (at 15 °C)
- Melting point
- −12.3 °C
- Boiling point
- 198–200 °C
- Flash point
- 82.8 °C (closed cup)
- Water solubility
- 2.1 g/L (20 °C)
- logP
- 1.47Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Hazards
Warning
- H302 Harmful if swallowed99.7% of notifiers
Aggregated from 2,105 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P264, P270, P301+P317, P330, P501
Identifiers
CAS number
93-58-3SMILES
COC(=O)c1ccccc1InChIKey
QPJVMBTYPHYUOC-UHFFFAOYSA-NInChI
InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
5 names
- Benzoic acid, methyl ester
- Methyl benzenecarboxylate
- Niobe oil
- Clorius
- NSC 9394
Work with Methyl benzoate
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
Dimethyl terephthalate120-61-677 % similar
Methyl 4-biphenylcarboxylate720-75-277 % similar
Dimethyl isophthalate1459-93-472 % similar
4,4′-Dimethyl [1,1′-biphenyl]-4,4′-dicarboxylate792-74-568 % similar
Methyl m-toluate99-36-566 % similar
Dimethyl phthalate131-11-364 % similar
Methyl o-benzoylbenzoate606-28-063 % similar
Methyl isonicotinate2459-09-863 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.