2-Chlorobenzotrifluoride

C₇H₄ClF₃CAS 88-16-4180.55 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide

Properties

Molecular formula: C₇H₄ClF₃
Molar mass: 180.55 g/mol
Exact mass: 179.9954 Da
Density: 1.254 g/mL (at 30 °C)
Melting point: −6 °C
Boiling point: 152.2 °C
logP: 3.36Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Warning

H226 Flammable liquid and vapor90.8% of notifiers
H302 Harmful if swallowed76.8% of notifiers
H315 Causes skin irritation88% of notifiers
H319 Causes serious eye irritation88% of notifiers
H335 May cause respiratory irritation87.7% of notifiers

Aggregated from 284 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

88-16-4

SMILES

FC(F)(F)c1ccccc1Cl

InChIKey

DGRVQOKCSKDWIH-UHFFFAOYSA-N

InChI

InChI=1S/C7H4ClF3/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H

Weigh it out

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

Names and synonyms

13 names · show all

Benzene, 1-chloro-2-(trifluoromethyl)-
Toluene, o-chloro-α,α,α-trifluoro-
1-Chloro-2-(trifluoromethyl)benzene
o-Chloro-α,α,α-trifluorotoluene
o-Chlorobenzotrifluoride
o-Trifluoromethylphenyl chloride
2-Chloro(trifluoromethyl)benzene
o-(Trifluoromethyl)chlorobenzene
2-Chloro-α,α,α-trifluorotoluene
2-(Trifluoromethyl)chlorobenzene
NSC 10307
2-Trifluoromethylphenyl chloride
2-Chloro-1-trifluoromethylbenzene

Work with 2-Chlorobenzotrifluoride

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,2-Dichloro-3-(trifluoromethyl)benzene54773-19-268 % similar 2-Chloro-6-(trifluoromethyl)benzenamine433-94-363 % similar 1,2-Bis(trifluoromethyl)benzene433-95-462 % similar 1,4-Dichloro-2-(trifluoromethyl)benzene320-50-359 % similar 2,4-Dichlorobenzotrifluoride320-60-559 % similar 2,6-Dichloro-benzotrifluoride104359-35-558 % similar 1-Chloro-4-fluoro-2-(trifluoromethyl)benzene89634-75-357 % similar O-Chlorobenzotrichloride2136-89-256 % similar

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

Same formula

1-(Chloromethyl)-2,4,5-trifluorobenzene243139-71-1 3-Chlorobenzotrifluoride98-15-7 Parachlorobenzotrifluoride98-56-6

Elsewhere

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