CAS 41492-05-1 1-Bromo-4-butylbenzene (HCID 521059)

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Basic information

CAS: 41492-05-1
Standard SMILES: CCCCc1ccc(Br)cc1
InChIKey: BRGVKVZXDWGJBX-UHFFFAOYSA-N
Molecular formula: C10H13Br
Average molar mass: 213.11 g/mol
Monoisotopic mass: 212.02006

Names & identifiers

Preferred name: 1-Bromo-4-butylbenzene
IUPAC: 1-bromo-4-butylbenzene
English name: 1-Bromo-4-butylbenzene
Molecular formula: C10H13Br
Molecular weight: 213.11

Names & synonyms

1-Bromo-4-butylbenzene41492-05-1DTXSID10334540RefChem:430620DTXCID20285630472-210-41-Bromo-4-n-Butylbenzene4-Bromo-n-butylbenzeneMFCD000409344-n-ButylbromobenzeneBenzene, 1-bromo-4-butyl-P-BROMOBUTYLBENZENE

Show more names

4PBr1-Bromo-4-butyLFor butylbenzene4-BROMOBUTYLBENZENE4-Butylbromobenzenep-Butylbromobenzene1-Bromo-4-butylbenzeBroMine toDing Jiben

1-Bromo-4-ButYl-Benzene4-butyl-bromobenzenep-bromo-n-butylbenzene4-1-Butylbromobenzene4-(butyl)phenylbromide1-bromo-4-butyl benzene1-Bromo-4-butylbenzene #4-(But-1-yl)bromobenzene

Database identifiers

CAS: 41492-05-1
PubChem CID: 521059
DTXSID: DTXSID10334540
EC Number: 472-210-4、609-932-8
Nikkaji: J730.044A

Properties

Computed structural properties

XLogP: 4.4
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 93

Physicochemical properties

Melting point: -25.5 °C · -25.5°C
Boiling point: 242 °C · 242°C
Density: 1.208 g/mL · 1.208 g/mL at 25 °C(lit.)
vapor pressure: 2.2 Pa · 2.2Pa at 25℃
refractive index: 20 · n20/D 1.53(lit.)
Flash point: 227 °F · 227 °F
storage temp.: Sealed in dry,Room Temperature
form: Liquid
color: Clear colorless to yellow
Specific Gravity: 1.24 · 1.24
Water Solubility: 450 μg/L · 450μg/L at 20℃
BRN: 2080263 · 2080263
InChI: 1S/C10H13Br/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8H,2-4H2,1H3
InChIKey: BRGVKVZXDWGJBX-UHFFFAOYSA-N
SMILES: CCCCc1ccc(Br)cc1
LogP: 5.4 at · 5.4 at 25℃

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory InformationStatus: Active Update: 09-01-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30315

Hazard Classes and Categories · 2 items

Skin Irrit. 2 (100%)；Eye Irrit. 2 (97.7%)；STOT SE 3 (97.7%)

Skin Irrit. 2 (100%)；Eye Irrit. 2A (66.7%)；STOT SE 3 (33.3%)；Aquatic Acute 1 (33.3%)；Aquatic Chronic 1 (33.3%)

Regulatory information

Regulatory InformationStatus: Active Update: 09-01-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30315

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter

Chemistry & industry

Applications · 3 items

Uses1-Bromo-4-butylbenzene was used in the preparation of:4-(4-butylphenyl)-2-methylbut-3-yn-2-olteraaza- and hexaazacyclophane4-butyltriphenylamine, monomer required for the preparation of poly(4-butyltriphenylamine)

UsesIntermediates of Liquid Crystals

General DescriptionPhosphite or phosphine oxide ligand catalyzed Suzuki-Miyaura reaction of 2-pyridyl boron derivatives with 1-bromo-4-butylbenzene has been reported.