5-(3-Fluorophenyl)-1,3,4-thiadiazol-2-amine - CAS 59565-52-5

Catalog:	BB054648
Product Name:	5-(3-Fluorophenyl)-1,3,4-thiadiazol-2-amine
CAS:	59565-52-5
Synonyms:	5-(3-Fluoro-phenyl)-[1,3,4]thiadiazol-2-ylamine; 1,3,4-Thiadiazol-2-amine, 5-(3-fluorophenyl)-

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	5-(3-fluorophenyl)-1,3,4-thiadiazol-2-amine
Molecular Weight:	195.22
Molecular Formula:	C8H6FN3S
Canonical SMILES:	C1=CC(=CC(=C1)F)C2=NN=C(S2)N
InChI:	InChI=1S/C8H6FN3S/c9-6-3-1-2-5(4-6)7-11-12-8(10)13-7/h1-4H,(H2,10,12)
InChI Key:	HIUFXEMEPWWSHH-UHFFFAOYSA-N
Boiling Point:	363.7±44.0°C at 760 mmHg
Purity:	≥95%
Density:	1.4±0.1 g/cm3
Solubility:	22.9 [ug/mL] (The mean of the results at pH 7.4)

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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:	181
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	195.02664654
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	195.02664654
Rotatable Bond Count:	1
Topological Polar Surface Area:	80
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8