p-Acetoxybenzoic acid

C₉H₈O₄CAS 2345-34-8180.16 g/mol

Open in Covalent MOL file

Carboxylic acid Ester

Properties

Molecular formula: C₉H₈O₄
Molar mass: 180.16 g/mol
Exact mass: 180.0423 Da
Melting point: 191–194 °C
Boiling point: 100–120 °C (at 45 Torr)
logP: 1.31Crippen estimate
Polar surface area: 63.6 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.9% of notifiers

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

Precautionary statements

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

Identifiers

CAS number

2345-34-8

SMILES

CC(=O)Oc1ccc(C(=O)O)cc1

InChIKey

GDBUZIKSJGRBJP-UHFFFAOYSA-N

InChI

InChI=1S/C9H8O4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3,(H,11,12)

Weigh it out

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

Names and synonyms

9 names

Benzoic acid, 4-(acetyloxy)-
Benzoic acid, p-hydroxy-, acetate
4-(Acetyloxy)benzoic acid
p-Carboxyphenyl acetate
p-Hydroxybenzoic acid acetate
p-Acetyloxybenzoic acid
4-Carboxyphenyl acetate
4-Acetoxybenzoic acid
NSC 11340

Work with p-Acetoxybenzoic acid

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

6-(Acetyloxy)-2-naphthalenecarboxylic acid17295-26-071 % similar 3,5-Diacetoxybenzoic acid35354-29-169 % similar Hydroquinone diacetate1205-91-067 % similar 3-(Acetyloxy)benzoic acid6304-89-866 % similar 1-[4-(Acetyloxy)phenyl]ethanone13031-43-163 % similar 4,4′-Oxybis[benzoic acid]2215-89-662 % similar 4,4'-Diacetoxybiphenyl32604-29-860 % similar p-Anisic acid100-09-459 % similar

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

Same formula

5-Acetylsalicylic acid13110-96-8 p-Hydroxyphenylpyruvic acid156-39-8 Monomethyl terephthalate1679-64-7 Mono-methyl isophthalate1877-71-0 (4-Formylphenoxy)acetic acid22042-71-3 Methyl 3-formyl-4-hydroxybenzoate24589-99-9 Phenylmalonic acid2613-89-0 1,3-Benzodioxole-5-acetic acid2861-28-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook