7-Bromo-1-heptene - CAS 4117-09-3

Catalog:	BB024806
Product Name:	7-Bromo-1-heptene
CAS:	4117-09-3
Synonyms:	7-bromohept-1-ene

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Computed Properties

IUPAC Name:	7-bromohept-1-ene
Description:	7-Bromo-1-heptene (CAS# 4117-09-3) is used in synthetic chemistry as an alkylating agent. 7-Bromo-1-heptene is also used as a reagent in the synthesis of (R)-(+)-Lasiodiplodin, a macrolide that exhibits potent antileukemic activity against human tumours.
Molecular Weight:	177.08
Molecular Formula:	C7H13Br
Canonical SMILES:	C=CCCCCCBr
InChI:	InChI=1S/C7H13Br/c1-2-3-4-5-6-7-8/h2H,1,3-7H2
InChI Key:	GNYDYUQVALBGGZ-UHFFFAOYSA-N
Boiling Point:	27 ℃ (1 mmHg)
Density:	1.162 g/cm³
MDL:	MFCD01631137
LogP:	3.12770

Publication Number	Title	Priority Date
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GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Warning

Complexity:	50.3
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	176.02006
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	176.02006
Rotatable Bond Count:	5
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.3