3-Bromo-1,1,1-trifluoro-2-propanol - CAS 431-34-5

Name: 3-Bromo-1,1,1-trifluoro-2-propanol
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB025332
Product Name:	3-Bromo-1,1,1-trifluoro-2-propanol
CAS:	431-34-5
Synonyms:	2-Propanol, 3-bromo-1,1,1-trifluoro-; 1-Bromo-3,3,3-trifluoro-2-hydroxypropane; 1-Bromo-3,3,3-trifluoropropan-2-ol; 1-Trifluoromethyl-2-bromoethanol; 3-Bromo-2-hydroxy-1,1,1-trifluoropropane; NSC 3631

Technical Data

Related CAS:	137429-44-8 (Deleted CAS) 88378-50-1 (2S-isomer)
IUPAC Name:	3-bromo-1,1,1-trifluoropropan-2-ol
Description:	3-Bromo-1,1,1-trifluoro-2-propanol (CAS# 431-34-5) is used in preparation of halomethyl ketones and hydrates as fungicides.
Molecular Weight:	192.96
Molecular Formula:	C3H4BrF3O
Canonical SMILES:	C(C(C(F)(F)F)O)Br
InChI:	InChI=1S/C3H4BrF3O/c4-1-2(8)3(5,6)7/h2,8H,1H2
InChI Key:	VBHIIZIQRDVGDH-UHFFFAOYSA-N
Boiling Point:	123.8-124.0°C
Purity:	≥95%
Density:	1.828±0.06 g/cm3
Appearance:	Colorless to yellow liquid
Storage:	Store at RT
MDL:	MFCD00040945
LogP:	1.30450

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

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PMID	Publication Date	Title	Journal
21599065	20110521	Photodissociation dynamics of 3-bromo-1,1,1-trifluoro-2-propanol and 2-(bromomethyl) hexafluoro-2-propanol at 234 nm: resonance-enhanced multiphoton ionization detection of Br (2P(j))	The Journal of chemical physics
19588917	20090730	Photodissociation of 3-bromo-1,1,1-trifluoro-2-propanol at 193 nm: laser-induced fluorescence detection of OH(nu'' = 0, J'')	The journal of physical chemistry. A

Complexity:	71.4
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	191.93976
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	191.93976
Rotatable Bond Count:	1
Topological Polar Surface Area:	20.2 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5