2,2-Difluoro-5-(hydroxymethyl)-1,3-benzodioxole - CAS 72768-97-9

Catalog:	BB034687
Product Name:	2,2-Difluoro-5-(hydroxymethyl)-1,3-benzodioxole
CAS:	72768-97-9
Synonyms:	(2,2-difluoro-1,3-benzodioxol-5-yl)methanol; (2,2-difluoro-1,3-benzodioxol-5-yl)methanol

Technical Data

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Computed Properties

IUPAC Name:	(2,2-difluoro-1,3-benzodioxol-5-yl)methanol
Description:	2,2-Difluoro-5-(hydroxymethyl)-1,3-benzodioxole (CAS# 72768-97-9) is a useful research chemical.
Molecular Weight:	188.13
Molecular Formula:	C8H6F2O3
Canonical SMILES:	C1=CC2=C(C=C1CO)OC(O2)(F)F
InChI:	InChI=1S/C8H6F2O3/c9-8(10)12-6-2-1-5(4-11)3-7(6)13-8/h1-3,11H,4H2
InChI Key:	PJPDSEYHEHGLOH-UHFFFAOYSA-N
Boiling Point:	229.145 °C at 760 mmHg
Density:	1.513 g/cm³
LogP:	1.50040

Publication Number	Title	Priority Date
WO-2021069927-A1	Prostaglandin ep4 receptor antagonist compounds	20191009
WO-2020102346-A1	Methods of treatment for cystic fibrosis	20181114
US-2021009560-A1	Crystalline forms of modulators of cftr	20180330
CN-109503544-A	The synthetic method of (2,2- difluoro benzo [d] [1,3] dioxo -5- base) methanol	20170915
US-2020138798-A1	Methods of treatment for cystic fibrosis	20170717

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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, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	198
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	188.02850037
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	188.02850037
Rotatable Bond Count:	1
Topological Polar Surface Area:	38.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8