CAS 51554-95-1 1-Bromo-4-pentylbenzene (HCID 2735599)

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Basic information

CAS: 51554-95-1
Standard SMILES: CCCCCc1ccc(Br)cc1
InChIKey: SGCJPYYTVBHQGE-UHFFFAOYSA-N
Molecular formula: C11H15Br
Average molar mass: 227.14 g/mol
Monoisotopic mass: 226.03571258

Names & identifiers

Preferred name: 1-Bromo-4-pentylbenzene
IUPAC: 1-bromo-4-pentylbenzene
English name: 4-Pentylbromobenzene
Molecular formula: C11H15Br
Molecular weight: 227.14

Names & synonyms

1-Bromo-4-pentylbenzene51554-95-1DTXSID70370823RefChem:75138DTXCID90321857472-220-94-Pentylbromobenzene1-bromo-4-pentyl-benzene1-bromo-4-n-pentylbenzene4-n-pentylbromobenzenep-bromopentylbenzene4-Bromopentylbenzene

Show more names

5PBr4-BROMOAMYLBENZENE4-amyl bromobenzenePentyl bromobenzeneThebroMineaMylbenzene

MFCD00061113Monobromamylbenzol4-pentyl-bromobenzene4-bromo-n-pentylbenzeneAKOS0050809114-n-amylbromobenzene12N-191Benzene, 1-bromo-4-pentyl-

Database identifiers

CAS: 51554-95-1
PubChem CID: 2735599
DTXSID: DTXSID70370823
EC Number: 472-220-9、610-687-4
Nikkaji: J534.026H

Properties

Computed structural properties

XLogP: 4.8
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 104

Physicochemical properties

Boiling point: 203 · 203-204 °C (lit.)
Density: 1.272 g/mL · 1.272 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.5260(lit.)
Flash point: 192 °F · 192 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
form: Oil
Specific Gravity: 1.21 · 1.21
color: Clear Colorless
InChI: InChI=1S/C11H15Br/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5H2,1H3
InChIKey: SGCJPYYTVBHQGE-UHFFFAOYSA-N
SMILES: C1(Br)=CC=C(CCCCC)C=C1
CAS DataBase Reference: 51554 · 51554-95-1(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS)

Safety & regulation

GHS classification

GHS Classification · 6 items

H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

P273, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Danger

H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]

Hazard information

Regulatory InformationStatus: Active Update: 04-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/3110

Hazard Classes and Categories · 2 items

Skin Irrit. 2 (75%)

Aquatic Chronic 4 (100%)

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
ridadr: NA 1993 / PGIII
hs_code: 29039990
risk_code: 20/21/22-36/37/38
Signal word: Danger
Symbol(GHS): GHS05,GHS09
hazard_code: Xi,Xn
safety_code: 24/25-36-26-37/39
hazard_class: IRRITANT
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H318-H410
REACH Registrations: Active

Chemistry & industry

Applications

Uses4-Pentylbromobenzene is a derivative of Valerophenone (V091450), which is an aromatic ketone that is often used as a tool in the study of various photochemical processes. Valerophenone is also an inhibitor of the enzyme carbonyl reductase.

UsesIntermediates of Liquid Crystals