3,3-Difluoro-1-propanol - CAS 461-52-9

Technical Data

IUPAC Name:	3,3-difluoropropan-1-ol
Description:	3,3-Difluoro-1-propanol has been used: to investigating the Influence of (Deoxy)fluorination on the Lipophilicity of Non-UV-Active Fluorinated Alkanols and Carbohydrates by a New log P Determination Method; in the study of discovery and structure-activity relationships leading to CE-156811, a difluorophenyl cyclopropyl fluoroether: A novel potent antibacterial analog derived from hygromycin A.
Molecular Weight:	96.08
Molecular Formula:	C3H6F2O
Canonical SMILES:	C(CO)C(F)F
InChI:	InChI=1S/C3H6F2O/c4-3(5)1-2-6/h3,6H,1-2H2
InChI Key:	NKLMUTXYDLKTQU-UHFFFAOYSA-N
References:	Linclau B., et al., Angew. Chem. Int. Ed., 55, 674-678 (2016); Le P. T., at al., Bioorganic Med. Chem. Lett., 21, 276-279 (2011).

GHS Hazard Statement:	H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	30
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	96.03867113
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	96.03867113
Rotatable Bond Count:	2
Topological Polar Surface Area:	20.2Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8