CAS 586-61-8 1-Bromo-4-isopropylbenzene (HCID 11462)

Substructure search Find similar structures

Basic information

CAS: 586-61-8
Standard SMILES: CC(C)c1ccc(Br)cc1
InChIKey: MOZHUOIQYVYEPN-UHFFFAOYSA-N
Molecular formula: C9H11Br
Average molar mass: 199.09 g/mol
Monoisotopic mass: 198.00441245

Names & identifiers

Preferred name: 1-Bromo-4-isopropylbenzene
IUPAC: 1-bromo-4-propan-2-ylbenzene
English name: 4-Bromocumene
Molecular formula: C9H11Br
Molecular weight: 199.09

Names & synonyms

1-Bromo-4-isopropylbenzene586-61-84-Bromoisopropylbenzenep-BromocumeneBenzene, 1-bromo-4-(1-methylethyl)-EINECS 209-577-5NSC 97223DTXSID7060411pBromocumene4BromocumeneCumene, pbromopBromoisopropylbenzene

Show more names

4-BROMOCUMENEcumene,p-bromo-Cumene, p-bromo-4-Bromocumene >4-isopropylbroMide1-Bromo-4-isopropyL4-ISOPROPYLBROMOBENZENE

4Isopropylbromobenzene2(pBromophenyl)propane2(4Bromophenyl)propaneRefChem:75133Cumene, pbromo (8CI)Benzene, 1bromo4(1methylethyl)DTXCID2042438MOZHUOIQYVYEPN-UHFFFAOYSA-N

Database identifiers

CAS: 586-61-8
PubChem CID: 11462
DTXSID: DTXSID7060411
UNII: 3SYA3DG4GJ
EC Number: 209-577-5
Nikkaji: J94.990F

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 90.9

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Halogenated Monoaromatics

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Vapor Pressure0.2 [mmHg]

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

Physicochemical properties

Melting point: -22 °C · -22 °C
Boiling point: 103 · 103-104 °C(lit.)
Density: 1.286 g/mL · 1.286 g/mL at 20 °C(lit.)
refractive index: 20 · n20/D 1.537
Flash point: 100 °C · >100°C
storage temp.: Sealed in dry,Room Temperature
form: clear liquid
color: Colorless to Light yellow to Light orange

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (90.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See n-Propylbenzene.

Hazard Classes and CategoriesAcute Tox. 4 (90.9%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 2
tsca: TSCA listed
ridadr: UN 2810 6.1/PG 3
hs_code: 29039990
risk_code: 22-51/53
Signal word: Warning
Symbol(GHS): GHS07,GHS09
hazard_code: Xn,N,Xi
safety_code: 60
hazard_class: 9
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H315-H319-H401-H302-H411
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 2