chempirical

Phenyl formate

C7H6O2CAS 1864-94-4122.12 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C7H6O2
Molar mass
122.12 g/mol
Exact mass
122.0368 Da
Density
1.0786 g/mL (at 15 °C)
Melting point
33–37 °C
Boiling point
78 °C (at 14 Torr)
logP
1.22Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
1864-94-4
SMILES
O=COc1ccccc1
InChIKey
GEOWCLRLLWTHDN-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O2/c8-6-9-7-4-2-1-3-5-7/h1-6H

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

2 names
  • Formic acid, phenyl ester
  • Phenoxyformaldehyde

Work with Phenyl 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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Nitrophenyl formate1865-01-647 % similar Benzyl formate104-57-444 % similar Diphenyl ether101-84-843 % similar 2-Phenylethyl formate104-62-143 % similar 4-Phenoxybenzaldehyde67-36-743 % similar 1,4-Diphenoxybenzene3061-36-741 % similar 2-Phenoxybenzaldehyde19434-34-540 % similar Phenyl methanesulfonate16156-59-539 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3-Hydroxybenzaldehyde100-83-4 4-Hydroxybenzaldehyde123-08-0 1,3-Benzodioxole274-09-9 Tropolone533-75-5 Methyl-1,4-benzoquinone553-97-9 2-Furanacrolein623-30-3 Benzoic acid65-85-0 Salicylaldehyde90-02-8

Elsewhere

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