4-Pentylbromobenzene - CAS 51554-95-1

Catalog:	BB027492
Product Name:	4-Pentylbromobenzene
CAS:	51554-95-1
Synonyms:	1-bromo-4-pentylbenzene

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Computed Properties

IUPAC Name:	1-bromo-4-pentylbenzene
Description:	4-Pentylbromobenzene (CAS# 51554-95-1) 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.
Molecular Weight:	227.14
Molecular Formula:	C11H15Br
Canonical SMILES:	CCCCCC1=CC=C(C=C1)Br
InChI:	InChI=1S/C11H15Br/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5H2,1H3
InChI Key:	SGCJPYYTVBHQGE-UHFFFAOYSA-N
Boiling Point:	203-204 ℃
Purity:	98 %
Density:	1.272 g/cm³
MDL:	MFCD00061113
LogP:	4.18180

Publication Number	Title	Priority Date
CN-111362833-A	Dianthracene D-delta-A type deep blue organic fluorescent material and preparation method and application thereof	20200226
WO-2020230480-A1	Polymerizable liquid crystal composition and liquid crystal display element, and compound	20190515
JP-6870784-B2	Polymerizable liquid crystal compositions and liquid crystal display devices, and compounds	20190515
TW-202106864-A	Polymerizable liquid crystal composition, liquid crystal display element, and compound	20190515
CN-109762576-B	Liquid crystal compound, liquid crystal composition and application thereof	20190129

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P264, P273, P280, P302+P352, P305+P351+P338, P310, P321, P332+P313, P337+P313, P362, P391, and P501
Signal Word:	Danger

Complexity:	104
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	226.03571
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	226.03571
Rotatable Bond Count:	4
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.8