3-Cyano-4-(1-methylethoxy)benzoic acid

C₁₁H₁₁NO₃CAS 258273-31-3205.21 g/mol

Open in Covalent MOL file

Carboxylic acid Ether Nitrile

Properties

Molecular formula: C₁₁H₁₁NO₃
Molar mass: 205.21 g/mol
Exact mass: 205.0739 Da
logP: 2.04Crippen estimate
Polar surface area: 70.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation33.3% of notifiers
H318 Causes serious eye damage33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 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, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

258273-31-3

SMILES

CC(C)Oc1ccc(C(=O)O)cc1C#N

InChIKey

FQGLEMDXDTZJMJ-UHFFFAOYSA-N

InChI

InChI=1S/C11H11NO3/c1-7(2)15-10-4-3-8(11(13)14)5-9(10)6-12/h3-5,7H,1-2H3,(H,13,14)

Weigh it out

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

Names and synonyms

5 names

Benzoic acid, 3-cyano-4-(1-methylethoxy)-
3-Cyano-4-isopropyloxybenzoic acid
3-Cyano-4-isopropoxybenzoic acid
3-Cyano-4-[(1-methylethyl)oxy]benzoic acid
3-Cyano-4-(propan-2-yloxy)benzoic acid

Work with 3-Cyano-4-(1-methylethoxy)benzoic 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-Cyano-4-fluorobenzoic acid171050-06-955 % similar 4-(1-Methylethoxy)benzoic acid13205-46-452 % similar 4-Cyano-3-fluorobenzoic acid176508-81-951 % similar 3-Isopropoxybenzoic acid60772-67-051 % similar 4-Cyano-3-nitrobenzoic acid153775-42-949 % similar 3-Cyano-1H-indole-5-carboxylic acid889942-87-447 % similar Veratric acid93-07-245 % similar 4-Cyanobenzoic acid619-65-845 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(S)-1-Benzyl-3-hydroxypyrrolidine-2,5-dione101469-91-4 Methyl 4-methoxy-1H-indole-2-carboxylate111258-23-2 Rel-(3R,4S)-3-(Acetyloxy)-4-phenyl-2-azetidinone133066-59-8 6,7-Dimethoxy-4-hydroxyquinoline13425-93-9 (2Z)-4-Oxo-4-[(phenylmethyl)amino]-2-butenoic acid15329-69-8 Ethyl 5-aminobenzofuran-2-carboxylate174775-48-5 7-Amino-4-(methoxymethyl)-2H-chromen-2-one175205-10-4 Indole-3-lactic acid1821-52-9

Elsewhere

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