CAS 5433-01-2 1-Bromo-3-isopropylbenzene (HCID 138499)

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Basic information

CAS: 5433-01-2
Standard SMILES: CC(C)c1cccc(Br)c1
InChIKey: GBSGGFCCQZUXNB-UHFFFAOYSA-N
Molecular formula: C9H11Br
Average molar mass: 199.09 g/mol
Monoisotopic mass: 198.00441245

Names & identifiers

Preferred name: 1-Bromo-3-isopropylbenzene
IUPAC: 1-bromo-3-propan-2-ylbenzene
English name: 3-Bromocumene
Molecular formula: C9H11Br
Molecular weight: 199.09

Names & synonyms

1-bromo-3-isopropylbenzeneRefChem:430485675-658-03-Bromocumene5433-01-23-isopropylbromobenzene3-bromoisopropylbenzene1-bromo-3-propan-2-ylbenzeneMFCD01318112Benzene, 1-bromo-3-(1-methylethyl)-m-Bromocumene1-bromo-3-(propan-2-yl)benzene

Show more names

cumene,3-bromo-M-bromopropylbenzenem-bromoisopropylbenzene1-bromo-3-propan-2-yl-benzene

1-bromo-3-isopropyl-benzene1-BROMO-3-(1-METHYLETHYL)BENZENECS-W010514AC-18302SY0502261-Bromo-3-isopropylbenzene;3-Bromoisopropylbenzene3-bromoisopropylbeNSC29089

Database identifiers

CAS: 5433-01-2
PubChem CID: 138499
DTXSID: DTXSID50202698
EC Number: 675-658-0
Nikkaji: J2.646.035B

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 98.9

Experimental & physicochemical properties

SpringerMaterials PropertiesDensity

Physicochemical properties

Melting point: -10 °C · -10°C (estimate)
Boiling point: 52 · 52-53°C 0,8mm
Density: 1 · 1,285 g/cm3
refractive index: 1.5302 · 1.5302
Flash point: 52 · 52-53°C/0.8mm
storage temp.: Inert atmosphere,Room Temperature
form: clear liquid
color: Colorless to Light orange to Yellow
Water Solubility: Difficult to mix in water.
BRN: 1858092 · 1858092
InChI: InChI=1S/C9H11Br/c1-7(2)8-4-3-5-9(10)6-8/h3-7H,1-2H3
InChIKey: GBSGGFCCQZUXNB-UHFFFAOYSA-N
SMILES: C1(Br)=CC=CC(C(C)C)=C1

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H227 (14.3%): Combustible liquid [Warning Flammable liquids]

P210, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 4 (14.3%)

Safety data

wgk: WGK 3
ridadr: 3082
hs_code: 29039990
risk_code: 22-50/53-51/53-36/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,N,Xn
safety_code: 24/25-61-60-36-26
Storage Class: 11 - Combustible Solids
Hazard statements: H227-H315-H319
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1
Precautionary statements: P264-P280a-P305+P351+P338-P321-P332+P313-P337+P313-P210-P280-P403+P235-P501