4-Bromo-2-methyl-2-butanol - CAS 35979-69-2

Catalog:	BB022820
Product Name:	4-Bromo-2-methyl-2-butanol
CAS:	35979-69-2
Synonyms:	4-bromo-2-methyl-2-butanol; 4-bromo-2-methylbutan-2-ol

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	4-bromo-2-methylbutan-2-ol
Description:	4-Bromo-2-methyl-2-butanol (CAS# 35979-69-2) is a brominated tertiary alcohol used as a reagent in the preparation of vitamin D3 analogues.
Molecular Weight:	167.04
Molecular Formula:	C5H11BrO
Canonical SMILES:	CC(C)(CCBr)O
InChI:	InChI=1S/C5H11BrO/c1-5(2,7)3-4-6/h7H,3-4H2,1-2H3
InChI Key:	RBFVGQWGOARJRU-UHFFFAOYSA-N
LogP:	1.54230

Publication Number	Title	Priority Date
CN-113336751-A	High-efficiency salt-induced kinase inhibitor and preparation method thereof	20210531
WO-2021158481-A1	Substituted 1,1'-biphenyl compounds and methods using same	20200203
WO-2021127499-A1	Protein tyrosine phosphatase inhibitors and methods of use thereof	20191218
CN-110981765-A	25-hydroxy vitamin D3Process for the preparation of intermediates	20191107
WO-2021005222-A1	Inhibitors of indoleamine 2,3-dioxygenase and/or tryptophan 2,3-dioxygenase	20190711

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GHS Hazard Statement:	H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	52
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	165.99933
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	165.99933
Rotatable Bond Count:	2
Topological Polar Surface Area:	20.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3