4-Methoxy-3-(trifluoromethyl)benzoyl chloride

C₉H₆ClF₃O₂CAS 98187-18-9238.59 g/mol

Open in Covalent MOL file

Acyl halide Alkyl halide Ether

Properties

Molecular formula: C₉H₆ClF₃O₂
Molar mass: 238.59 g/mol
Exact mass: 238.0008 Da
logP: 3.09Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers
H319 Causes serious eye irritation14.3% of notifiers
H335 May cause respiratory irritation14.3% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P337+P317, P363, P403+P233, P405, P501

Identifiers

CAS number

98187-18-9

SMILES

COC1=C(C=C(C=C1)C(=O)Cl)C(F)(F)F

InChIKey

PBKYPTQBAQQVPT-UHFFFAOYSA-N

InChI

InChI=1S/C9H6ClF3O2/c1-15-7-3-2-5(8(10)14)4-6(7)9(11,12)13/h2-4H,1H3

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Work with 4-Methoxy-3-(trifluoromethyl)benzoyl chloride

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

4'-Methoxy-3'-(trifluoromethyl)acetophenone149105-10-268 % similar 4-Methoxy-3-(trifluoromethyl)benzoic acid213598-09-566 % similar 3,4-Dimethoxybenzoyl chloride3535-37-365 % similar 3-Fluoro-4-methoxybenzoyl chloride3907-15-163 % similar 4-Fluoro-3-(trifluoromethyl)benzoyl chloride67515-56-460 % similar 3-Fluoro-4-(trifluoromethyl)benzoyl chloride216144-68-256 % similar 4-Bromo-1-methoxy-2-(trifluoromethyl)benzene1514-11-055 % similar 2,2-Difluoro-1,3-benzodioxole-5-carbonyl chloride127163-51-354 % similar

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

Same formula

2-Chloro-5-(trifluoromethyl)phenylacetic acid22893-39-6 3-Chloro-5-(trifluoromethyl)benzeneacetic acid886496-99-7

Elsewhere

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