3-Isopropoxybenzoic acid

C10H12O3CAS 60772-67-0180.20 g/mol

Open in Covalent MOL file
OOOH
Carboxylic acidEther

Properties

Molecular formula
C10H12O3
Molar mass
180.20 g/mol
Exact mass
180.0786 Da
logP
2.17Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 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
60772-67-0
SMILES
CC(C)OC1=CC=CC(=C1)C(=O)O
InChIKey
QPVBLLQBUNVSJT-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O3/c1-7(2)13-9-5-3-4-8(6-9)10(11)12/h3-7H,1-2H3,(H,11,12)

Weigh it out

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

Work with 3-Isopropoxybenzoic 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

3-(Difluoromethoxy)benzoic acid4837-19-868 % similar 4-(1-Methylethoxy)benzoic acid13205-46-466 % similar 3-Methoxybenzoic acid586-38-964 % similar 3-Phenoxybenzoic acid3739-38-661 % similar 3-Ethoxybenzoic acid621-51-259 % similar 3-(Acetyloxy)benzoic acid6304-89-859 % similar Isophthalic acid121-91-556 % similar 3-(Trifluoromethoxy)benzoic acid1014-81-955 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(R)-(+)-2-Benzyloxypropionic acid100836-85-9 Anisyl acetate104-21-2 3-(3-Methoxyphenyl)propionic acid10516-71-9 (-)-Ethyl mandelate10606-72-1 3-Ethoxy-4-methoxybenzaldehyde1131-52-8 3,4-Dimethoxyacetophenone1131-62-0 2',5'-Dimethoxyacetophenone1201-38-3 4-Ethoxy-3-methoxybenzaldehyde120-25-2

Elsewhere

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