3,3,3-Trifluoropropylbenzene

C₉H₉F₃CAS 1579-80-2174.17 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₉F₃
Molar mass: 174.17 g/mol
Exact mass: 174.0656 Da
logP: 3.18Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 2

Hazards

Warning

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

Aggregated from the 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

1579-80-2

SMILES

C1=CC=C(C=C1)CCC(F)(F)F

InChIKey

NLMURJDGDBEMAB-UHFFFAOYSA-N

InChI

InChI=1S/C9H9F3/c10-9(11,12)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2

Weigh it out

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Names and synonyms

1 names

(3,3,3-Trifluoropropyl)benzene

Work with 3,3,3-Trifluoropropylbenzene

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

Bibenzyl103-29-750 % similar 1,3-Diphenylpropane1081-75-048 % similar 2-Methyl-4-phenyl-2-butanol103-05-946 % similar Benzyl trifluoromethyl sulfide351-60-043 % similar 1-Benzyl-4,4-difluoropiperidine155137-18-142 % similar Diphenylmethane101-81-541 % similar α-Ethyl-α-methylbenzenepropanol10415-87-941 % similar 2-Phenylethyl bromide103-63-940 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3,4-Dimethylbenzotrifluoride78164-31-5

Elsewhere

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