trans-Propenylbenzene

C₉H₁₀CAS 873-66-5118.18 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₁₀
Molar mass: 118.18 g/mol
Exact mass: 118.0783 Da
Density: 0.91 g/mL
Melting point: −29.3 °C
Boiling point: 175 °C
Flash point: 52 °C
Water solubility: 140 mg/L (25 °C)
logP: 2.72Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 1
Double bonds: EE/Z, in SMILES order

Hazards

Danger

H226 Flammable liquid and vapor100% of notifiers
H304 May be fatal if swallowed and enters airways88.6% of notifiers
H315 Causes skin irritation93.2% of notifiers
H318 Causes serious eye damage88.6% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled88.6% of notifiers
H335 May cause respiratory irritation90.9% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P271, P280, P284, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P331, P332+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

873-66-5

SMILES

C/C=C/c1ccccc1

InChIKey

QROGIFZRVHSFLM-QHHAFSJGSA-N

InChI

InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-8H,1H3/b6-2+

Weigh it out

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

Names and synonyms

21 names · show all

Benzene, (1E)-1-propen-1-yl-
trans-1-Phenyl-1-propene
(E)-1-Propenylbenzene
(E)-1-Phenyl-1-propene
trans-1-Methyl-2-phenylethene
(E)-1-Phenylpropene
(E)-β-Methylstyrene
(E)-Propenylbenzene
NSC 73958
(1E)-1-Propenylbenzene
trans-3-Phenyl-2-propene
(E)-(1-Propen-1-yl)benzene
(E)-Prop-1-en-1ylbenzene
Benzene, propenyl-, (E)-
Benzene, 1-propenyl-, (E)-
Benzene, (1E)-1-propenyl-
(1E)-1-Propen-1-ylbenzene
trans-1-Propenylbenzene
trans-β-Methylstyrene
trans-1-Phenylpropene
trans-Beta-METHYLSTYRENE

Work with trans-Propenylbenzene

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

β-Methylstyrene637-50-3Stereo not defined cis-Beta-methylstyrene766-90-5Diastereomer

Similar compounds

(E)-Stilbene103-30-065 % similar (Z)-Stilbene645-49-865 % similar 1,6-Diphenyl-1,3,5-hexatriene1720-32-758 % similar Trans,trans-1,4-diphenyl-1,3-butadiene538-81-858 % similar 1,4-Diphenyl-1,3-butadiene886-65-758 % similar Beta-Bromostyrene103-64-050 % similar Anethole104-46-148 % similar Anethole4180-23-848 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Methylstyrene100-80-1 Phenylpropene300-57-2 Indane496-11-7 2-Methylstyrene611-15-4 4-Vinyltoluene622-97-9 Phenylcyclopropane873-49-4

Elsewhere

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