3'-Methyl-biphenyl-3-carboxylic acid

C₁₄H₁₂O₂CAS 158619-46-6212.25 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₁₄H₁₂O₂
Molar mass: 212.25 g/mol
Exact mass: 212.0837 Da
logP: 3.36Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed25% of notifiers
H312 Harmful in contact with skin25% of notifiers
H315 Causes skin irritation75% of notifiers
H319 Causes serious eye irritation75% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation75% of notifiers

Aggregated from 4 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

158619-46-6

SMILES

CC1=CC(=CC=C1)C2=CC(=CC=C2)C(=O)O

InChIKey

BJVLFJADOVATRU-UHFFFAOYSA-N

InChI

InChI=1S/C14H12O2/c1-10-4-2-5-11(8-10)12-6-3-7-13(9-12)14(15)16/h2-9H,1H3,(H,15,16)

Weigh it out

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

Work with 3'-Methyl-biphenyl-3-carboxylic 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

m-Toluic acid99-04-780 % similar [1,1′-Biphenyl]-3-carboxylic acid716-76-774 % similar 3′-Fluoro[1,1′-biphenyl]-3-carboxylic acid168619-04-363 % similar 3′-Chloro[1,1′-biphenyl]-3-carboxylic acid168619-06-563 % similar 4'-Chloro-biphenyl-3-carboxylic acid4655-10-161 % similar 3'-Methoxy-biphenyl-3-carboxylic acid168618-45-961 % similar Isophthalic acid121-91-560 % similar 4′-Fluoro[1,1′-biphenyl]-3-carboxylic acid10540-39-359 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Diphenylacetic acid117-34-0 4'-Methoxy-[1,1'-biphenyl]-3-carbaldehyde118350-17-7 Benzoin (organic compound)119-53-9 Benzyl benzoate120-51-4 3-(2-Methoxyphenyl)benzaldehyde122801-57-4 3-(3-Methoxyphenyl)benzaldehyde126485-58-3 2-Hydroxy-5-methylbenzophenone1470-57-1 4'-Methylbiphenyl-3-carboxylic acid147404-69-1

Elsewhere

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