1-Bromooctane - CAS 111-83-1

Name: 1-Bromooctane
Brand: BOC Sciences
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Technical Data

IUPAC Name:	1-bromooctane
Description:	1-Bromooctane (CAS# 111-83-1) is a versatile halogenated building block in chemical synthesis. It has also industrial applications. It is used in the preparation of fluorous polymers, which serve as a surface modifier and an emulsifier.
Molecular Weight:	193.12
Molecular Formula:	C8H17Br
Canonical SMILES:	CCCCCCCCBr
InChI:	InChI=1S/C8H17Br/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3
InChI Key:	VMKOFRJSULQZRM-UHFFFAOYSA-N
Boiling Point:	201 °C
Melting Point:	-55 °C
Purity:	95 %
Density:	1.118 g/cm³
Appearance:	Colorless clear liquid
Storage:	Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
MDL:	MFCD00000276
LogP:	3.74180
Vapor Pressure:	0.34 [mmHg]

GHS Hazard Statement:	H315 (12.28%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P264, P273, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362, P391, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
US-11034664-B1	Synthesis of cyclic carbonate monomers	20200511
US-2021188739-A1	Method for producing arene compounds and arene compounds produced by the same	20191220
WO-2021124272-A1	Cycloalkyl-containing carboxylic acids and uses thereof	20191219
US-2021189080-A1	Composition for forming hard coat, method for producing article having hard coat, hard coat, hard-coated article, and silane-modified alicyclic compound	20191212
US-2021171455-A1	Alpha-5 beta-1 inhibitors	20191210

PMID	Publication Date	Title	Journal
22590191	20120501	1-Octyl-1H-benzimidazol-2(3H)-one	Acta crystallographica. Section E, Structure reports online
22463689	20120411	Replacing conventional carbon nucleophiles with electrophiles: nickel-catalyzed reductive alkylation of aryl bromides and chlorides	Journal of the American Chemical Society
22589990	20120401	3,3'-[1,2-Phenyl-enebis(methyl-ene)]bis-(1-octylbenzimidazolium) dibromide monohydrate	Acta crystallographica. Section E, Structure reports online
22271628	20120301	Determination of volatile organic compounds in water using ultrasound-assisted emulsification microextraction followed by gas chromatography	Journal of separation science
21222147	20110501	Molecular recognition of the antiretroviral drug abacavir: towards the development of a novel carbazole-based fluorosensor	Journal of fluorescence

Complexity:	43.8
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	192.05136
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	192.05136
Rotatable Bond Count:	6
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.9