1-Bromo-2-phenylpropane

HCID 97813

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Basic information

CAS: 1459-00-3
Standard SMILES: CC(CBr)c1ccccc1
InChIKey: XJWVCWQKZQENDS-UHFFFAOYSA-N
Molecular formula: C9H11Br
Average molar mass: 199.09 g/mol
Monoisotopic mass: 198.00441245

Names & identifiers

Preferred name: 1-Bromo-2-phenylpropane
IUPAC: 1-bromopropan-2-ylbenzene
English name: 1-BROMO-2-PHENYLPROPANE
Molecular formula: C9H11Br
Molecular weight: 199.09

Names & synonyms

1-Bromo-2-phenylpropane1459-00-3beta-Bromocumene2-Phenylpropyl bromideCumene, .beta.-bromo-.beta.-BromocumeneEINECS 215-948-2NSC 43688Cumene, beta-bromo-RefChem:75083215-948-2XJWVCWQKZQENDS-UHFFFAOYSA-N

Show more names

B-BROMOCUMENE8-Bromocumeneβ-BromocumeneBromoisopropylbenzeneB-BROMOISOPROPYLBENZENE

(1-Bromopropan-2-Yl)Benzenebeta-Bromoisopropylbenzene1-bromopropan-2-ylbenzeneBenzene, (2-bromo-1-methylethyl)-MFCD00017888(2-bromo-1-methyl-ethyl)benzene.beta.-BromoisopropylbenzeneMFCD20621921

Database identifiers

CAS: 1459-00-3
PubChem CID: 97813
DTXSID: DTXSID50870876
EC Number: 215-948-2
Nikkaji: J129.479B

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 84.7

Experimental & physicochemical properties

SpringerMaterials PropertiesOptical coefficient

Physicochemical properties

Melting point: -59.3 °C · -59.3°C
Boiling point: 115 · 115-116°C 15mm
Density: 1 · 1,314 g/cm3
refractive index: 1.547 · 1.5470
Flash point: 90 °C · 90°C
storage temp.: Refrigerator, under inert atmosphere
solubility: Chloroform, Ethanol, Methanol
form: Oil
color: Clear Dark Yellow
BRN: 1931254 · 1931254
CAS DataBase Reference: 1459 · 1459-00-3(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Hazard statements: 227 · H227-H315-H319
Precautionary statements: 210 e-P280a-P305+P351+P338-P403+P235-P501a · P210e-P280a-P305+P351+P338-P403+P235-P501a
Risk Statements: 36 · 36/38
Safety Statements: 26 · 26-36

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Informationbeta-Bromocumene: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (88.9%)

Safety data

risk_code: 36/38
Symbol(GHS): GHS07
safety_code: 26-36
Hazard statements: H227-H315-H319
Precautionary statements: P210e-P280a-P305+P351+P338-P403+P235-P501a

Chemistry & industry

Applications · 1 item

Uses1-Bromo-2-phenylpropane, is a building block, and an intermediate in the synthesis of β-Methylfentanyl Hydrochloride (M305375), an analog of the analgesic drug Fentanyl (F274990) and a regioisomer of α-Methyl Fentanyl Hydrochloride (M305310).