(2-Bromopropyl)benzene

HCID 102754

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Basic information

CAS: 2114-39-8
Standard SMILES: CC(Br)Cc1ccccc1
InChIKey: NVYOCAOZCSNIHR-UHFFFAOYSA-N
Molecular formula: C9H11Br
Average molar mass: 199.09 g/mol
Monoisotopic mass: 198.00441

Names & identifiers

Preferred name: (2-Bromopropyl)benzene
IUPAC: 2-bromopropylbenzene
English name: 2-Bromo-1-phenylpropane
Molecular formula: C9H11Br
Molecular weight: 199.09

Names & synonyms

(2-Bromopropyl)benzene2-Bromo-1-phenylpropane2114-39-8EINECS 218-315-9DTXSID60943464RefChem:395542DTXCID401371832218-315-92-bromopropylbenzeneBenzene, (2-bromopropyl)-1-Phenyl-2-bromopropaneMFCD00000149

Show more names

2-bromo-1-benzenepropane1-PHENYL-2-BROMO PROPANEBenzene,(2-bromopropyl)-α-Methylphenethyl bromide2-Bromo-1-phenylpropane >2-BROMO-1-PHENYLPROPANE 98%2-Bromo-1-phenylpropane,98%2-Bromo-1-phenylpropane,97%

(2-bromo-propyl)-benzene1-(2-bromopropyl)benzeneSCHEMBL873579SCHEMBL110466942-Bromo-1-phenylpropane, 96%NVYOCAOZCSNIHR-UHFFFAOYSA-.+/-.-2-Bromo-1-phenylpropaneAKOS009158006

Database identifiers

CAS: 2114-39-8
PubChem CID: 102754
DTXSID: DTXSID60943464
EC Number: 218-315-9
Nikkaji: J298.706F

Properties

Computed structural properties

XLogP: 3.4
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

Physicochemical properties

Melting point: -10 °C · -10°C (estimate)
Boiling point: 107 · 107-109 °C/16 mmHg (lit.)
Density: 1.291 g/mL · 1.291 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.545(lit.)
Flash point: 195 °F · 195 °F
storage temp.: Store at room temperature
form: liquid
color: Very faint yellow
InChI: InChI=1S/C9H11Br/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKey: NVYOCAOZCSNIHR-UHFFFAOYSA-N
SMILES: C1(CC(Br)C)=CC=CC=C1
CAS DataBase Reference: 2114 · 2114-39-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26
RIDADR: 1993 · NA 1993 / PGIII
WGK Germany: 3 · 3
HS Code: 2903998090 · 2903998090
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: NA 1993 / PGIII
hs_code: 2903998090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses2-Bromo-1-phenylpropane is often used to synthesize drug molecules with specific pharmacological activities. For example, it can be used as an important raw material for the synthesis of certain anticancer drugs, antiviral drugs, and antibacterial drugs.

Preparation methods

PreparationFirst, phenylpropane is reacted with ozone to yield benzaldehyde, phenylethanol, and other reaction products; then, phenylethanol is brominated with HBr solution to obtain the target product, 2-bromo-1-phenylpropane.