Allylbenzene

HCID 9309

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Basic information

CAS: 300-57-2
Standard SMILES: C=CCc1ccccc1
InChIKey: HJWLCRVIBGQPNF-UHFFFAOYSA-N
Molecular formula: C9H10
Average molar mass: 118.18 g/mol
Monoisotopic mass: 118.07825032

Overview

allylbenzene has been reported in Alpinia officinarum and Daucus carota with data available.

Names & identifiers

Preferred name: Allylbenzene
IUPAC: prop-2-enylbenzene
English name: 2-Propenylbenzene
Molecular formula: C9H10
Molecular weight: 118.1757

Names & synonyms

ALLYLBENZENE300-57-23-PhenylpropeneProp-2-enylbenzene1-BenzyletheneBenzene, allyl-1-Phenyl-2-propene1-Propene, 3-phenyl-DTXSID00861855RefChem:110901DTXCID70810719206-095-7

Show more names

2-PropenylbenzeneBenzene, 2-propenyl-Allyl benzene(prop-2-en-1-yl)benzeneBenzene, 2-propen-1-yl-MFCD000086513VT7C9MEQ9ALLYLBENZENE-2,3,4,5,6-D5

Database identifiers

CAS: 300-57-2
PubChem CID: 9309
DTXSID: DTXSID00861855
ChEMBL: CHEMBL501879
UNII: 3VT7C9MEQ9
EC Number: 206-095-7
Nikkaji: J24.323J

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 2
Heavy atoms: 9
Formal charge: 0
Complexity: 78

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Aromatic Hydrocarbons

SpringerMaterials PropertiesBoiling point

LogP3.23

Vapor Pressure1.69 [mmHg]

Physical DescriptionClear light yellow liquid; [Aldrich MSDS]

Physicochemical properties

Symbol(GHS): 2 · GHS02,GHS08
Signal word: Danger
Hazard statements: 226 · H226-H304
Precautionary statements: 210 · P210-P301+P310+P331

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (98.8%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P301+P316, P303+P361+P353, P331, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 84 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: Benzene, 2-propenyl-

Allylbenzene: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Benzene, 2-propenyl-: Environment tier I assessment

Hazards Summary · 1 item

Causes somnolence and coma in oral lethal-dose studies of rats; Causes changes in cochlear structure/function and weight loss in 2-week intermittent oral study of rats; [RTECS] May cause irritation; Harmful by ingestion; Aspiration may cause lung damage; [Aldrich MSDS]

Hazard Classes and CategoriesFlam. Liq. 3 (98.8%)