5,6-Difluorobenzimidazole - CAS 78581-99-4

Catalog:	BB036194
Product Name:	5,6-Difluorobenzimidazole
CAS:	78581-99-4
Synonyms:	5,6-difluoro-1H-benzimidazole; 5,6-difluoro-1H-benzimidazole

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Computed Properties

IUPAC Name:	5,6-difluoro-1H-benzimidazole
Description:	5,6-Difluorobenzimidazole (CAS# 78581-99-4) is a useful research chemical.
Molecular Weight:	154.12
Molecular Formula:	C7H4F2N2
Canonical SMILES:	C1=C2C(=CC(=C1F)F)N=CN2
InChI:	InChI=1S/C7H4F2N2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-3H,(H,10,11)
InChI Key:	IAYQNPPZFVAZLY-UHFFFAOYSA-N
Boiling Point:	369.5 °C at 760 mmHg
Density:	1.488 g/cm³
MDL:	MFCD02031530
LogP:	1.84110

Publication Number	Title	Priority Date
WO-2020146532-A1	Metalloenzyme inhibitor compounds	20190108
WO-2020051260-A1	Selective androgen receptor degrader (sard) ligands and methods of use thereof	20180905
WO-2020018670-A1	Compounds useful as inhibitors of indoleamine 2,3-dioxygenase and/or tryptophan dioxygenase	20180717
CN-107955020-A	The method of mantoquita catalysis one-pot synthesis benzimidazole and oxazine ketone compounds	20171205
CN-107955020-B	Method for synthesizing benzimidazol oxazinone compound by copper salt catalysis in one pot	20171205

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	153
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	154.03425446
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	154.03425446
Rotatable Bond Count:	0
Topological Polar Surface Area:	28.7
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7