1-(Dichloromethyl)-2-(trifluoromethyl)benzene

C₈H₅Cl₂F₃CAS 707-72-2229.02 g/mol

Open in Covalent MOL file

Alkyl halide

Properties

Molecular formula: C₈H₅Cl₂F₃
Molar mass: 229.02 g/mol
Exact mass: 227.9720 Da
Boiling point: 188–190 °C
logP: 4.18Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H314 Causes severe skin burns and eye damage50% of notifiers
H315 Causes skin irritation50% of notifiers
H318 Causes serious eye damage50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

707-72-2

SMILES

FC(F)(F)c1ccccc1C(Cl)Cl

InChIKey

JIJFXGFHPXLJME-UHFFFAOYSA-N

InChI

InChI=1S/C8H5Cl2F3/c9-7(10)5-3-1-2-4-6(5)8(11,12)13/h1-4,7H

Weigh it out

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

Names and synonyms

4 names

Benzene, 1-(dichloromethyl)-2-(trifluoromethyl)-
o-Xylene, α′,α′-dichloro-α,α,α-trifluoro-
o-Trifluoromethylbenzal chloride
2-Trifluoromethylbenzal chloride

Work with 1-(Dichloromethyl)-2-(trifluoromethyl)benzene

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-(Dichloromethyl)-2-(trichloromethyl)benzene2741-57-361 % similar 1,2-Bis(dichloromethyl)benzene25641-99-054 % similar 1,2-Bis(trifluoromethyl)benzene433-95-454 % similar 1-(2-(Trifluoromethyl)phenyl)ethanol79756-81-353 % similar 2-(Trifluoromethyl)benzhydrol727-98-052 % similar 1-(Dichloromethyl)-2-fluorobenzene320-65-048 % similar 2-Chlorobenzotrifluoride88-16-448 % similar 1-Bromo-2-(trifluoromethyl)benzene392-83-645 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,3-Dichloro-4-(trifluoromethyl)toluene115571-58-9 1,2-Dichloro-3-methyl-4-(trifluoromethyl)benzene115571-59-0 2,4-Dichloro-5-methylbenzotrifluoride115571-61-4 1,2-Dichloro-4-methyl-5-(trifluoromethyl)benzene74483-51-5 1-(Dichloromethyl)-4-(trifluoromethyl)benzene82510-98-3

Elsewhere

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