1-Bromo-3-chloro-5-(trifluoromethyl)benzene

C₇H₃BrClF₃CAS 928783-85-1259.45 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide

Properties

Molecular formula: C₇H₃BrClF₃
Molar mass: 259.45 g/mol
Exact mass: 257.9059 Da
logP: 4.12Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 3 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

928783-85-1

SMILES

C1=C(C=C(C=C1Cl)Br)C(F)(F)F

InChIKey

QRPRXRQFNNXPBA-UHFFFAOYSA-N

InChI

InChI=1S/C7H3BrClF3/c8-5-1-4(7(10,11)12)2-6(9)3-5/h1-3H

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.77 (m, J = 1.6 Hz, 1H), 7.77 (m, J = 1.6 Hz, 1H), 7.67 (t, J = 1.6 Hz, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 137.4, 135.4, 134.2 (q, J(C,F) = 32.5 Hz), 126.7 (q, J(C,F) = 3.8 Hz), 124.5 (q, J(C,F) = 3.8 Hz), 124.4, 124.3 (q, J(C,F) = 272.0 Hz).

[M + H]+

[M + H]+ Calcd for C7H4BrClF3 258.9132

[M + Na]+

[M + Na]+ Calcd for C7H3BrClF3Na 280.8951

[M − H]−

[M − H]− Calcd for C7H2BrClF3 256.8986

Elemental analysis

Anal. Calcd for C7H3BrClF3: C, 32.41; H, 1.17.

Weigh it out

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

Names and synonyms

1 name

3-Bromo-5-chlorobenzotrifluoride

Work with 1-Bromo-3-chloro-5-(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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Bromo-3,5-bis(trifluoromethyl)benzene328-70-168 % similar 1-Chloro-3,5-bis(trifluoromethyl)benzene328-72-368 % similar 1,3-Dibromo-5-(trifluoromethyl)benzene401-84-368 % similar 1,3-Dichloro-5-(trifluoromethyl)benzene54773-20-568 % similar 3-Bromo-5-fluorobenzotrifluoride130723-13-657 % similar 1,3-Dibromo-5-chlorobenzene14862-52-356 % similar Bromo-3,5-dichlorobenzene19752-55-756 % similar 3-Bromo-5-(trifluoromethyl)aniline54962-75-355 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Bromo-4-chloro-2-(trifluoromethyl)benzene344-65-0 2-Bromo-1-chloro-3-(trifluoromethyl)benzene384-16-7 1-Bromo-2-chloro-4-(trifluoromethyl)benzene402-04-0 5-Bromo-2-chlorobenzotrifluoride445-01-2 3-Bromo-4-chlorobenzotrifluoride454-78-4 4-Bromo-2-chlorobenzotrifluoride467435-07-0 1-Bromo-2-chloro-3-(trifluoromethyl)benzene56131-47-6

Elsewhere

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