Benzyl formate
Properties
- Molecular formula
- C8H8O2
- Molar mass
- 136.15 g/mol
- Exact mass
- 136.0524 Da
- Density
- 1.082–1.092 g/mL
- Boiling point
- 203 °C
- logP
- 1.36Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 3
Hazards
Warning
- H302 Harmful if swallowed> 99.9% of notifiers
Aggregated from 1,737 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P264, P270, P301+P317, P330, P501
Identifiers
CAS number
104-57-4SMILES
O=COCc1ccccc1InChIKey
UYWQUFXKFGHYNT-UHFFFAOYSA-NInChI
InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.05 (s, 1H), 7.29 (m, J = 7.7, 1.6 Hz, 2H), 7.29 (m, J = 7.7 Hz, 2H), 7.29 (m, J = 7.7, 1.6 Hz, 1H), 5.17 (s, 2H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 161.0, 140.8, 128.5, 127.5, 126.9, 73.0.[M + H]+
[M + H]+ Calcd for C8H9O2 137.0597[M + Na]+
[M + Na]+ Calcd for C8H8NaO2 159.0417[M − H]−
[M − H]− Calcd for C8H7O2 135.0452Elemental analysis
Anal. Calcd for C8H8O2: C, 70.58; H, 5.92.Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
5 names
- Formic acid, phenylmethyl ester
- Formic acid, benzyl ester
- Benzyl methanoate
- Benzyl alcohol, formate
- NSC 8049
Work with Benzyl formate
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
2-Phenylethyl formate104-62-165 % similar
((Ethenyloxy)methyl)benzene935-04-656 % similar
(Benzyloxy)acetaldehyde60656-87-352 % similar
Dibenzyl ether103-50-450 % similar
Dibenzyl phosphate1623-08-150 % similar
4-(Benzyloxy)benzaldehyde4397-53-950 % similar
2-(Benzyloxy)benzaldehyde5896-17-350 % similar
3,5-Dibenzyloxybenzaldehyde14615-72-648 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.