3,4-Dimethylbenzotrifluoride

C₉H₉F₃CAS 78164-31-5174.17 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₉F₃
Molar mass: 174.17 g/mol
Exact mass: 174.0656 Da
logP: 3.32Crippen 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 5 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

78164-31-5

SMILES

CC1=C(C=C(C=C1)C(F)(F)F)C

InChIKey

XBHTYKIYEUHMIA-UHFFFAOYSA-N

InChI

InChI=1S/C9H9F3/c1-6-3-4-8(5-7(6)2)9(10,11)12/h3-5H,1-2H3

Weigh it out

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

Work with 3,4-Dimethylbenzotrifluoride

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

2-Methyl-5-(trifluoromethyl)aniline25449-96-164 % similar 2-Bromo-1-methyl-4-(trifluoromethyl)benzene66417-30-964 % similar 4-Amino-3-methylbenzotrifluoride67169-22-664 % similar 1,1'-[2,2,2-Trifluoro-1-(trifluoromethyl)ethylidene]bis[3,4-dimethylbenzene]65294-20-463 % similar 2-Methyl-4-(trifluoromethyl)phenylboronic acid957034-45-658 % similar 4-(1,1-Dimethylethyl)-1,2-dimethylbenzene7397-06-058 % similar 2-Methyl-5-(trifluoromethyl)benzoic acid13055-63-553 % similar 1,4-Bis(trifluoromethyl)benzene433-19-250 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3,3,3-Trifluoropropylbenzene1579-80-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook