trans-β-Methylstyrol

trans-beta-METHYLSTYRENE

HCID 252325CAS 637-50-3

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Grundinformationen

Standard-SMILES: C/C=C/c1ccccc1
InChIKey: QROGIFZRVHSFLM-QHHAFSJGSA-N
Summenformel: C9H10
Durchschnittliche Molmasse: 118,18 g/mol
Monoisotopische Masse: 118,07825032

Überblick

Isoallylbenzene is a member of styrenes.

Namen und Bezeichner

Bevorzugter Name: trans-beta-METHYLSTYRENE
IUPAC: [(E)-prop-1-enyl]benzene
Lokaler Name: trans-β-Methylstyrol
Englischer Name: TRANS-BETA-METHYLSTYRENE
Summenformel: C9H10
Molmasse: 118.18

Namen und Synonyme

trans-beta-Methylstyrene873-66-5(E)-1-Phenylpropenebenzene, (1E)-1-propenyl-trans-Propenyl benzeneStyrene, beta-methyl-, (E)-beta-Methylstyrene, trans-A5S9N1785ONSC-73958DTXSID101026543RefChem:1100256DTXCID80210822

Weitere Namen anzeigen

trans-β-methylstyreneTRANS-B-METHYLSTYRENEPROPENYLBENZENE1-PROPENYLBENZENEB-METHYLSTYRENEtrans-1-phenylpropenetrans-1-phenyl-propene(E)-1-phenylprop-1-enetrans-beta-Methylstyrene, stabilized, 97%trans-beta-methyl

212-848-01-Phenylpropenetrans-1-Phenyl-1-propeneProp-1-en-1-ylbenzene[(E)-prop-1-enyl]benzene1-Phenyl-1-propenetrans-Propenylbenzenetrans-1-Propenylbenzene

Datenbank-Bezeichner

CAS: 637-50-3、873-66-5
PubChem CID: 252325
DTXSID: DTXSID101026543
ChEMBL: CHEMBL506013
ChEBI: CHEBI:229144
UNII: A5S9N1785O
EC Number: 212-848-0
Nikkaji: J2.100H、J54.347K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,2
Polarare Oberfläche (TPSA): 0 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 0
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 86,2

Experimentelle und physikochemische Eigenschaften

LogP · 2 Einträge

3,31

3.35

DensityRelative density (water = 1): 0.911

SolubilitySolubility in water, g/100ml at 25 °C: 0.014 (very poor)

Flash Point52 °C

Boiling Point175 °C

Melting Point-29 °C

Physikochemische Eigenschaften

Schmelzpunkt: -29 °C · -29°C(lit.)
Siedepunkt: 175 °C · 175 °C(lit.)
Dichte: 0.911 g/mL · 0.911 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.550(lit.)
Flammpunkt: 127 °F · 127 °F
storage temp.: 2 · 2-8°C
Wasserlöslichkeit: Insoluble in water
Löslichkeit: Chloroform, Methanol (Slightly)
Aggregatzustand: Liquid
Farbe: Clear colorless to very faintly yellow
BRN: 1361672 · 1361672
Henry's Law Constant: 2.9 · 2.9×10-3 mol/(m3Pa) at 25℃, Hilal et al. (2008)
Dielectric constant: 2.73 · 2.73
Stabilität: Light Sensitive
InChI: 1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-8H,1H3/b6-2+
InChIKey: QROGIFZRVHSFLM-QHHAFSJGSA-N
SMILES: C\C=C\c1ccccc1
CAS Datenbank: 873 · 873-66-5(CAS DataBase Reference)
EPA chemische Informationen: trans-Propenylbenzene (873-66-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

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, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Fire HazardsFlammable. Gives off irritating or toxic fumes (or gases) in a fire. Above 52 °C explosive vapour/air mixtures may be formed.

UN ClassificationUN Hazard Class: 3; UN Pack Group: III

Chemical DangersThe substance may polymerize. Decomposes on burning. This produces toxic fumes. Reacts with strong oxidants.

Physical DangersThe vapour is heavier than air.

Packaging and LabellingMarine pollutant.

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Sicherheit und Schutzausrüstung

Fire FightingUse water spray, powder, foam, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water.

First Aid Measures · 4 Einträge

Fresh air, rest.

Remove contaminated clothes. Rinse and then wash skin with water and soap.

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

Rinse mouth.

Safe StorageStore only if stabilized. Fireproof. Well closed. Separated from strong oxidants. Provision to contain effluent from fire extinguishing. Store in an area without drain or sewer access.

Spillage Disposal · 1 Eintrag

Remove all ignition sources. Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Ventilation. Collect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations. Do NOT let this chemical enter the environment.

Eye PreventionWear safety spectacles.

Fire PreventionNO open flames, NO sparks and NO smoking. Above 52 °C use a closed system, ventilation and explosion-proof electrical equipment.

Toxikologische Informationen

Signs and Symptoms · 3 Einträge

Cough. Sore throat.

Redness.

ICSC Environmental DataThe substance is toxic to aquatic organisms. It is strongly advised not to let the chemical enter into the environment.

Sicherheitsdaten

wgk: 2
ridadr: UN 2618 3/PG 3
hs_code: 29029000
RTECS-Nr.: DA8400500
risk_code: 10-37/38-41-43-51/53-65
hazard_code: Xn,N
safety_code: 16-26-36/37/39-61-62
hazard_class: 3.2
packing_group: III
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Asp. Tox. 1Eye Dam. 1Flam. Liq. 3Resp. Sens. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Pharmakologische Informationen

Metabolism/MetabolitesBeta-methylstyrene has known human metabolites that include 2-methyl-3-phenyloxirane and Cinnamyl alcohol.

Anwendungen

VerwendenTrans-β-methylstyrene was used in the epoxidation reaction of an oxidant solution with a solution of dichloromethane, where nickel is used as a catalyst and benzyltributylammonium bromide as a phase-transfer agent.