1,2-Diamino-3,4-difluorobenzene - CAS 153505-39-6

Catalog:	BB010909
Product Name:	1,2-Diamino-3,4-difluorobenzene
CAS:	153505-39-6
Synonyms:	3,4-difluorobenzene-1,2-diamine; 3,4-difluorobenzene-1,2-diamine

Technical Data

Safety and Hazards

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Computed Properties

IUPAC Name:	3,4-difluorobenzene-1,2-diamine
Description:	1,2-Diamino-3,4-difluorobenzene (CAS# 153505-39-6) is a useful research chemical.
Molecular Weight:	144.12
Molecular Formula:	C6H6F2N2
Canonical SMILES:	C1=CC(=C(C(=C1N)N)F)F
InChI:	InChI=1S/C6H6F2N2/c7-3-1-2-4(9)6(10)5(3)8/h1-2H,9-10H2
InChI Key:	QILZDWMMWFCBPW-UHFFFAOYSA-N
Boiling Point:	257.7 °C at 760 mmHg
Density:	1.407 g/cm³
LogP:	2.29160

Publication Number	Title	Priority Date
WO-2021116178-A1	Pyrazolotriazines	20191211
WO-2020171072-A1	Battery material	20190221
WO-2020171074-A1	Battery material and electrode material	20190221
WO-2020171075-A1	Battery material	20190221
WO-2020146532-A1	Metalloenzyme inhibitor compounds	20190108

PMID	Publication Date	Title	Journal
21126022	20110113	Virtual screening identification of nonfolate compounds, including a CNS drug, as antiparasitic agents inhibiting pteridine reductase	Journal of medicinal chemistry

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Related Functional Groups

Amines and Anilines

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (100%): 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 (100%): 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:	120
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	144.04990452
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	144.04990452
Rotatable Bond Count:	0
Topological Polar Surface Area:	52
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8