tert-Butyl hydrogen phthalate

C₁₂H₁₄O₄CAS 33693-84-4222.24 g/mol

Open in Covalent MOL file

Carboxylic acid Ester

Properties

Molecular formula: C₁₂H₁₄O₄
Molar mass: 222.24 g/mol
Exact mass: 222.0892 Da
logP: 2.34Crippen 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 irritation100% of notifiers

Aggregated from 5 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

33693-84-4

SMILES

CC(C)(C)OC(=O)C1=CC=CC=C1C(=O)O

InChIKey

PBUQZKXKYSAJDO-UHFFFAOYSA-N

InChI

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

Weigh it out

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Work with tert-Butyl hydrogen phthalate

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

Monomethyl phthalate4376-18-563 % similar Monoperoxyphthalic acid2311-91-360 % similar Boc-2-abz-oh68790-38-559 % similar Phthalic acid88-99-357 % similar Monobenzyl phthalate2528-16-753 % similar tert-Butyl 4'-methylbiphenyl-2-carboxylate114772-36-052 % similar Ammonium phthalate523-24-052 % similar 1-Boc-4-(2-carboxyphenyl)piperazine444582-90-551 % 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 5-tert-Butylisophthalic acid2359-09-3 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

Elsewhere

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