CAS 2002-03-1 2-Amino-5-phenyl-1,3,4-thiadiazole (HCID 219408)

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Basic information

CAS: 2002-03-1
Standard SMILES: Nc1nnc(-c2ccccc2)s1
InChIKey: UHZHEOAEJRHUBW-UHFFFAOYSA-N
Molecular formula: C8H7N3S
Average molar mass: 177.23 g/mol
Monoisotopic mass: 177.03606822

Overview

structure in first source

Names & identifiers

Preferred name: 2-Amino-5-phenyl-1,3,4-thiadiazole
IUPAC: 5-phenyl-1,3,4-thiadiazol-2-amine
English name: 2-Amino-5-phenyl-1 3 4-thiadiazole 96
Molecular formula: C8H7N3S
Molecular weight: 177.23

Names & synonyms

2-Amino-5-phenyl-1,3,4-thiadiazoleRefChem:1033805-Phenyl-1,3,4-thiadiazol-2-amine2002-03-11,3,4-Thiadiazol-2-amine, 5-phenyl-5-Phenyl-[1,3,4]thiadiazol-2-ylamineMFCD00205278NSC 6772-amino-5-phenyl-1,3,4-thiadiazolCambridge id 5314822MLS000532026DTXSID80277076

Show more names

2-Amino-5-phenyl-1,3,4-thiazole5-Phenyl-2-amino-1,3,4-thiadiazole5-Phenyl-1,3,4-thiadiazole-2-amine2-Amino-5-phenyl-1 3 4-thiadiazole 962-Amino-5-phenyl-1,3,4-thiadiazole,97%2-AMino-5-phenyl-1,3,4-thiadiazole 96%

2-amino-5-phenyl-[1,3,4]thiadiazole2-amino-5-phenyl-[1,3,4]-thiadiazole5-Phenyl-1,3,4-thiadiazole-2-yl-amineSR-01000632959-15-phenyl-1,3,4-thiadiazole-2-ylamineNSC677Oprea1_322838Oprea1_655385

Database identifiers

CAS: 2002-03-1
PubChem CID: 219408

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 80 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 147

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical structure

Physicochemical properties

Melting point: 223 · 223-227 °C(lit.)
Boiling point: 359 · 359.0±25.0 °C(Predicted)
Density: 1.333 · 1.333±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, protect from light
solubility: soluble in Dimethylformamide
form: powder to crystal
pka: 2.9 · 2.90±0.10(Predicted)
color: White to Yellow to Orange
λmax: 267 nm · 267nm(H2SO4 aq.)(lit.)
InChI: InChI=1S/C8H7N3S/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)
InChIKey: UHZHEOAEJRHUBW-UHFFFAOYSA-N
SMILES: S1C(C2=CC=CC=C2)=NN=C1N

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2934999090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses2-Amino-5-phenyl-1,3,4-thiadiazole may be used for the synthesis of 1,3,4-thiadiazole derivatives.

General Description2-Amino-5-phenyl-1,3,4-thiadiazole on condensation with benzaldehyde (SPT), 4-nitrobenzaldehyde (SNT), 4-methoxybenzaldehyde (SMT), 2-hydroxybenzaldehyde (SSTH) or 2-hydroxyacetophenone affords Schiff′s bases. Its molecular geometry and vibrational frequencies have been evaluated using the Hartree-Fock and density functional method (B3LYP). 2-Amino-5-phenyl-1,3,4-thiadiazole has been reported to inhibit the corrosion of mild steel in 0.5M H2SO4 and 1.0M HCl. Corrosion inhibition has been examined using potentiodynamic polarization and electrochemical impedance spectroscopy (EIS).