3-Bromo-2,2-dimethyl-1-propanol - CAS 40894-00-6

Catalog:	BB024705
Product Name:	3-Bromo-2,2-dimethyl-1-propanol
CAS:	40894-00-6
Synonyms:	3-bromo-2,2-dimethylpropan-1-ol

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	3-bromo-2,2-dimethylpropan-1-ol
Description:	3-Bromo-2,2-dimethyl-1-propanol (CAS# 40894-00-6) is used in preparation of Pyrrolopyrimidines and related compounds as MAP4K4 inhibitors.
Molecular Weight:	167.04
Molecular Formula:	C5H11BrO
Canonical SMILES:	CC(C)(CO)CBr
InChI:	InChI=1S/C5H11BrO/c1-5(2,3-6)4-7/h7H,3-4H2,1-2H3
InChI Key:	KQOQXYPZBYTICM-UHFFFAOYSA-N
Boiling Point:	184-187 ℃
Purity:	95 %
Density:	1.358 g/cm³
Appearance:	Colorless liquid
MDL:	MFCD00004683
LogP:	1.39980

Publication Number	Title	Priority Date
CN-113499683-A	VOC (volatile organic compound) based on catalytic oxidationsComposite processing system and method	20210407
CN-112409131-A	Synthetic preparation method of 3-bromo-2, 2-dimethyl-1-propanol	20201201
CN-112321420-A	Naproxen impurity and preparation method thereof	20201103
CN-110156822-B	Naphthol-phenylboronic acid compound and preparation method and application thereof	20190517
WO-2019138107-A1	Inhibitors of indoleamine 2,3-dioxygenase and/or tryptophan 2,3-dioxygenase	20180115

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Related Functional Groups

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Oxygen Compounds

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, 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:	1.5