4-[1,1'-Biphenyl]-4-yl-1,2,3-thiadiazole
Basic information
- CAS
64273-27-4- Standard SMILES
c1ccc(-c2ccc(-c3csnn3)cc2)cc1- InChIKey
YMXMIKRACPVRRW-UHFFFAOYSA-N- Molecular formula
- C14H10N2S
- Average molar mass
- 238.31 g/mol
- Monoisotopic mass
- 238.0564695
Names & identifiers
- Preferred name
- 4-[1,1'-Biphenyl]-4-yl-1,2,3-thiadiazole
- IUPAC
- 4-(4-phenylphenyl)thiadiazole
- English name
- 1,2,3-Thiadiazole,4-[1,1'-biphenyl]-4-yl-
- Molecular formula
- C14H10N2S
- Molecular weight
- 238.31
Names & synonyms
64273-27-44-(4-Biphenyl)-1,2,3-thiadiazole4-(4-phenylphenyl)thiadiazole4-{[1,1'-biphenyl]-4-yl}-1,2,3-thiadiazole4-[1,1'-biphenyl]-4-yl-1,2,3-thiadiazole4-([1,1'-Biphenyl]-4-yl)-1,2,3-thiadiazoleNSC298243Bionet2_000779MLS000326011SCHEMBL2682787SCHEMBL5328205CHEMBL1329596
Show more names
1,2,3-Thiadiazole,4-[1,1'-biphenyl]-4-yl-
DTXSID60315925HMS1366D09HMS2295E19MFCD00792957AKOS005075332NSC-298243SMR0001701194-(4-Biphenyl)-1,2,3-thiadiazole, AldrichCPR
Database identifiers
- CAS
64273-27-4- PubChem CID
- 326577
- DTXSID
DTXSID60315925- ChEMBL
CHEMBL1329596- Nikkaji
- J1.096.747C
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 54 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 232
Physicochemical properties
- Melting point
- 176 · 176-177 °C
- Boiling point
- 428.6 · 428.6±43.0 °C(Predicted)
- Density
- 1.216 · 1.216±0.06 g/cm3(Predicted)
- form
- solid
- pka
- -4.05 · -4.05±0.27(Predicted)
- InChI
- 1S/C14H10N2S/c1-2-4-11(5-3-1)12-6-8-13(9-7-12)14-10-17-16-15-14/h1-10H
- InChIKey
- YMXMIKRACPVRRW-UHFFFAOYSA-N
- SMILES
- C1(C2=CC=C(C3=CC=CC=C3)C=C2)=CSN=N1
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- WGK Germany
- 3 · WGK 3
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 3 OralAquatic Chronic 4
- Precautionary statements
- P261-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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