2-Chloro-5-phenyl-1,3,4-thiadiazole

HCID 253145

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Substructure search Find similar structures

Basic information

CAS: 13373-11-0
Standard SMILES: Clc1nnc(-c2ccccc2)s1
InChIKey: ASSPGHHANNDMET-UHFFFAOYSA-N
Molecular formula: C8H5ClN2S
Average molar mass: 196.66 g/mol
Monoisotopic mass: 195.98619684

Names & identifiers

Preferred name: 2-Chloro-5-phenyl-1,3,4-thiadiazole
IUPAC: 2-chloro-5-phenyl-1,3,4-thiadiazole
English name: AIDS125547
Molecular formula: C8H5ClN2S
Molecular weight: 196.66

Names & synonyms

2-Chloro-5-phenyl-1,3,4-thiadiazole13373-11-01,3,4-Thiadiazole, 2-chloro-5-phenyl-7LX4Z97SLLNSC 75707NSC-75707DTXSID50158343RefChem:86315DTXCID4080834871-341-8MFCD01109216NSC75707

Show more names

UNII-7LX4Z97SLLAIDS125547SCHEMBL974438ASSPGHHANNDMET-UHFFFAOYSA-NALBB-029017AKOS001341788AB082902-Chloro-5-phenyl-[1,3,4]thiadiazole

Database identifiers

CAS: 13373-11-0
PubChem CID: 253145
DTXSID: DTXSID50158343
UNII: 7LX4Z97SLL
EC Number: 871-341-8
Nikkaji: J2.303.752A

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 54 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 150

Physicochemical properties

Melting point: 88 °C · 88 °C
Boiling point: 329.5 · 329.5±25.0 °C(Predicted)
Density: 1.379 · 1.379±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen
pka: -1.88 · -1.88±0.10(Predicted)
Appearance: Off-white to yellow Solid
FDA UNII: 7 LX4Z97SLL · 7LX4Z97SLL
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H302-H312-H315-H335-H332
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H302-H312-H315-H335-H332
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362