5-tert-Butylisophthalic acid

C₁₂H₁₄O₄CAS 2359-09-3222.24 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₁₂H₁₄O₄
Molar mass: 222.24 g/mol
Exact mass: 222.0892 Da
Melting point: 343 °C
logP: 2.38Crippen estimate
Polar surface area: 74.6 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 42 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

2359-09-3

SMILES

CC(C)(C)c1cc(C(=O)O)cc(C(=O)O)c1

InChIKey

BJLUCDZIWWSFIB-UHFFFAOYSA-N

InChI

InChI=1S/C12H14O4/c1-12(2,3)9-5-7(10(13)14)4-8(6-9)11(15)16/h4-6H,1-3H3,(H,13,14)(H,15,16)

Weigh it out

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

Names and synonyms

5 names

1,3-Benzenedicarboxylic acid, 5-(1,1-dimethylethyl)-
Isophthalic acid, 5-tert-butyl-
5-(1,1-Dimethylethyl)-1,3-benzenedicarboxylic acid
5-tert-Butyl-1,3-benzenedicarboxylic acid
5-tert-Butyl-m-phthalic acid

Work with 5-tert-Butylisophthalic 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

3,5-Bis(tert-butyl)benzoic acid16225-26-692 % similar para-tert-Butylbenzoic acid98-73-766 % similar Trimesic acid554-95-063 % similar 3,5-Di-tert-butyl-4-hydroxybenzoic acid1421-49-459 % similar 4'-tert-Butyl[1,1'-biphenyl]-4-carboxylic acid5748-42-559 % similar Biphenyl-3,3',5,5'-tetracarboxylic acid4371-28-256 % similar Uvitic acid499-49-055 % similar 3,5-Bis(trifluoromethyl)benzoic acid725-89-355 % similar

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

Same formula

Diglycidyl resorcinol ether101-90-6 Monobutyl phthalate131-70-4 Vanillin isobutyrate20665-85-4 1,4-Bis(2,3-epoxypropoxy)benzene2425-01-6 2-Oxohexahydro-2H-3,5-methanocyclopenta[b]furan-6-yl Methacrylate254900-07-7 3-(3-Methoxy-phenyl)-3-oxo-propionic acid ethyl ester27834-99-7 Ethyl 3-(4-methoxyphenyl)-3-oxopropanoate2881-83-6 tert-Butyl hydrogen phthalate33693-84-4

Elsewhere

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