3-Chlorobenzotrifluoride

C₇H₄ClF₃CAS 98-15-7180.55 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
Melting point: −56 °C
Boiling point: 137.5 °C
Flash point: 47.2 °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 vapor90.6% of notifiers
H315 Causes skin irritation26.9% of notifiers
H319 Causes serious eye irritation26.9% of notifiers
H335 May cause respiratory irritation26.3% of notifiers
H412 Harmful to aquatic life with long lasting effects63.7% of notifiers

Aggregated from 171 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, P271, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

98-15-7

SMILES

FC(F)(F)c1cccc(Cl)c1

InChIKey

YTCGOUNVIAWCMG-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

15 names · show all

Benzene, 1-chloro-3-(trifluoromethyl)-
Toluene, m-chloro-α,α,α-trifluoro-
1-Chloro-3-(trifluoromethyl)benzene
m-Chlorobenzotrifluoride
m-Chloro-α,α,α-trifluorotoluene
m-(Trifluoromethyl)phenyl chloride
3-Chloro-α,α,α-trifluorotoluene
3-Chloro(trifluoromethyl)benzene
m-Chloro(trifluoromethyl)benzene
m-(Trifluoromethyl)chlorobenzene
3-(Trifluoromethyl)chlorobenzene
NSC 10308
3-Trifluoromethylphenyl chloride
3-Trifluoromethyl-1-chlorobenzene
3-Chloro-1-trifluoromethylbenzene

Work with 3-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

3,5-Bis(trifluoromethyl)benzene402-31-368 % similar 1-Chloro-3,5-bis(trifluoromethyl)benzene328-72-363 % similar 1,3-Dichloro-5-(trifluoromethyl)benzene54773-20-563 % similar 1-(Trichloromethyl)-3-(trifluoromethyl)benzene16766-90-859 % similar 3-Fluorobenzotrifluoride401-80-958 % similar 1-Bromo-3-(trifluoromethyl)benzene401-78-554 % similar 1-Methyl-3-(trifluoromethyl)benzene401-79-654 % similar 1-Iodo-3-(trifluoromethyl)benzene401-81-054 % similar

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

Same formula

1-(Chloromethyl)-2,4,5-trifluorobenzene243139-71-1 2-Chlorobenzotrifluoride88-16-4 Parachlorobenzotrifluoride98-56-6

Elsewhere

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