tert-Butyl 6-Bromohexanoate - CAS 65868-63-5

Catalog:	BB032839
Product Name:	tert-Butyl 6-Bromohexanoate
CAS:	65868-63-5
Synonyms:	6-bromohexanoic acid tert-butyl ester; tert-butyl 6-bromohexanoate

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Computed Properties

IUPAC Name:	tert-butyl 6-bromohexanoate
Description:	tert-Butyl 6-Bromohexanoate (CAS# 65868-63-5 ) is a useful research chemical.
Molecular Weight:	251.16
Molecular Formula:	C10H19BrO2
Canonical SMILES:	CC(C)(C)OC(=O)CCCCCBr
InChI:	InChI=1S/C10H19BrO2/c1-10(2,3)13-9(12)7-5-4-6-8-11/h4-8H2,1-3H3
InChI Key:	PSELCIMQRLODQE-UHFFFAOYSA-N
LogP:	3.28340

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	150
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	250.05684
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	250.05684
Rotatable Bond Count:	7
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9