2,1,3-Benzoxadiazole-5-carboxylic acid - CAS 19155-88-5

Name: 2,1,3-Benzoxadiazole-5-carboxylic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB014820
Product Name:	2,1,3-Benzoxadiazole-5-carboxylic acid
CAS:	19155-88-5
Synonyms:	2,1,3-benzoxadiazole-5-carboxylic acid

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	2,1,3-benzoxadiazole-5-carboxylic acid
Description:	2,1,3-Benzoxadiazole-5-carboxylic acid (CAS# 19155-88-5) is a useful research chemical.
Molecular Weight:	164.12
Molecular Formula:	C7H4N2O3
Canonical SMILES:	C1=CC2=NON=C2C=C1C(=O)O
InChI:	InChI=1S/C7H4N2O3/c10-7(11)4-1-2-5-6(3-4)9-12-8-5/h1-3H,(H,10,11)
InChI Key:	WZUFYJFTOVGJJT-UHFFFAOYSA-N
Boiling Point:	360 °C at 760 mmHg
Melting Point:	157-160 °C (lit.)
Purity:	95 %
Density:	1.558 g/cm³
Appearance:	White to light yellow crystal powder
MDL:	MFCD00276977
LogP:	0.92100

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Related Functional Groups

Oxadiazole/Thiadiazole

[1170802-11-5]C9H9ClN4O3
Ethyl 3-((4-chloro-1H-pyrazol-1-yl)methyl)-1,2,4-oxadiazole-5-carboxylate
[956263-70-0]C9H9IN4O3
Ethyl 3-((4-Iodo-1H-Pyrazol-1-Yl)Methyl)-1,2,4-Oxadiazole-5-Carboxylate
[1171337-26-0]C11H13ClN4O3
Ethyl 3-(1-(4-chloro-1H-pyrazol-1-yl)propan-2-yl)-1,2,4-oxadiazole-5-carboxylate
[1170042-55-3]C12H16N4O3
Ethyl 3-(1-(4-methyl-1H-pyrazol-1-yl)propan-2-yl)-1,2,4-oxadiazole-5-carboxylate
[1172750-87-6]C14H15F3N4O3
Ethyl 3-(2-(5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)-1,2,4-oxadiazole-5-carboxylate
[261626-93-1]C9H8N2O3S
Ethyl 3-(2-thienyl)-1,2,4-oxadiazole-5-carboxylate

GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
WO-2021194908-A1	Modified dipeptide cleavases, uses thereof and related kits	20200324
CN-111763201-A	Benzothiazole compound and medical application thereof	20200303
CN-112812111-A	Benzothiazole compound and medical application thereof	20200303
WO-2021175234-A1	Benzothiazole compound and medical use	20200303
US-2021214701-A1	Modified cleavases, uses thereof and related kits	20190326

Complexity:	197
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	164.02219199
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	164.02219199
Rotatable Bond Count:	1
Topological Polar Surface Area:	76.2
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7