CAS 1459-14-9 (1-Bromoethyl)benzene (HCID 11454)

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Basic information

CAS: 1459-14-9
Standard SMILES: CC(Br)c1ccccc1
InChIKey: CRRUGYDDEMGVDY-UHFFFAOYSA-N
Molecular formula: C8H9Br
Average molar mass: 185.06 g/mol
Monoisotopic mass: 183.98876239

Overview

RN given refers to parent cpd

Names & identifiers

Preferred name: (1-Bromoethyl)benzene
IUPAC: 1-bromoethylbenzene
English name: (+)-[(R)-1-Bromoethyl]benzene
Molecular formula: C8H9Br
Molecular weight: 185.06

Names & synonyms

(1-BROMOETHYL)BENZENE585-71-71-Phenylethyl bromideBenzene, (1-bromoethyl)-1-Phenethyl bromidealpha-Methylbenzyl bromide1-Phenyl-1-bromoethanealpha-Phenylethyl bromidealpha-Phenethyl bromide(alpha-Bromoethyl)benzeneIG89OQ6Y85NSC-8052

Show more names

[(R)-1-Bromoethyl]benzene[(1R)-1-Bromoethyl]benzene(+)-[(R)-1-Bromoethyl]benzeneBenzene, [(1R)-1-bromoethyl]-[(R)-1-Bromoethyl]benzene,99%e.e.

DTXSID70883448RefChem:68120DTXCID501022979209-560-21-bromoethylbenzene1-Bromo-1-phenylethane1-(1-bromoethyl)benzene.alpha.-Methylbenzyl bromide

Database identifiers

CAS: 1459-14-9、585-71-7
PubChem CID: 11454
DTXSID: DTXSID70883448
UNII: IG89OQ6Y85
EC Number: 209-560-2
Nikkaji: J95.605H

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 74.6

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Halogenated Monoaromatics

Density · 3 items

Density = 1.356

DENSITY:1.3605 @ 20 °C/4 °C /DL/

SPECIFIC OPTICAL ROTATION: +15 @ 14 °C/D; DENSITY: 1.3108 @ 23 DEG /D FORM/

Solubility · 3 items

SOL IN ALC & ETHER /DL & D FORMS/

SOL IN BENZENE /DL FORM/

INSOL IN WATER /D FORM/

Flash Point · 2 items

96 °C

205 °F

Boiling Point · 2 items

94 °C at 16 mm Hg

BP: 202-203 °C @ 760 MM HG /DL/

Melting Point-65 °C

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Fire PotentialFIRE HAZARD: MODERATE, WHEN EXPOSED TO HEAT OR FLAME.

Hazards SummaryIsomer of (2-Bromoethyl)benzene; Emergency medical treatment: see Lacrimators; [HSDB] A skin and severe eye irritant; May cause lacrimation; [MSDSonline]

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Hazardous Reactivities and IncompatibilitiesDANGEROUS...IT CAN REACT WITH OXIDIZING MATERIALS.

Safety & protection

Fire Fighting ProceduresWATER, FOAM, CARBON DIOXIDE, WATER SPRAY OR MIST, DRY CHEM...

Storage Conditions · 1 item

STORAGE & HANDLING: ...MATERIALS WHICH ARE TOXIC AS STORED OR WHICH...DECOMP INTO TOXIC COMPONENTS DUE TO CONTACT WITH HEAT...SHOULD BE STORED IN COOL, WELL-VENTILATED PLACE, OUT OF DIRECT RAYS OF SUN, AWAY FROM AREAS OF HIGH FIRE HAZARD, &...PERIODICALLY INSPECTED & MONITORED.

Disposal Methods · 1 item

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.