4-Phenyl-2-(m-tolyl)thiazole
Basic information
- CAS
2227-70-5- Standard SMILES
Cc1cccc(-c2nc(-c3ccccc3)cs2)c1- InChIKey
QTYZJFDPFQNIML-UHFFFAOYSA-N- Molecular formula
- C16H13NS
- Average molar mass
- 251.3 g/mol
- Monoisotopic mass
- 251.07687059
Names & identifiers
- Preferred name
- 4-Phenyl-2-(m-tolyl)thiazole
- IUPAC
- 2-(3-methylphenyl)-4-phenyl-1,3-thiazole
- English name
- 4-Phenyl-2-(m-tolyl)thiazole, 97%
- Molecular formula
- C16H13NS
- Molecular weight
- 251.35
Names & synonyms
4-phenyl-2-(m-tolyl)thiazole2227-70-5MFCD162515492-(3-methylphenyl)-4-phenyl-1,3-thiazole2-(3-Methylphenyl)-4-phenylthiazoleSCHEMBL114526622-(m-tolyl)-4-phenyl-thiazoleAS-826494-Phenyl-2-(m-tolyl)thiazole, AldrichCPRD96036F0978354-Phenyl-2-(m-tolyl)thiazole, 97%
Show more names
Thiazole, 2-(3-methylphenyl)-4-phenyl-2-(3-Methylphenyl)-4-phenylthiazole, 97%
Database identifiers
- CAS
2227-70-5- PubChem CID
- 20344981
- EC Number
- 681-829-0
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 41.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 262
Physicochemical properties
- Melting point
- 49 · 49-53℃
- Boiling point
- 430.3 · 430.3±48.0 °C(Predicted)
- Density
- 1.147 · 1.147±0.06 g/cm3(Predicted)
- pka
- 1.92 · 1.92±0.50(Predicted)
- form
- solid
- InChI
- 1S/C16H13NS/c1-12-6-5-9-14(10-12)16-17-15(11-18-16)13-7-3-2-4-8-13/h2-11H,1H3
- InChIKey
- QTYZJFDPFQNIML-UHFFFAOYSA-N
- SMILES
- CC1=CC=CC(C2=NC(C3=CC=CC=C3)=CS2)=C1
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H318-H413
- Precautionary statements
- 280 · P280-P305+P351+P338
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (90.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (90.5%)
Safety data
- wgk
- WGK 3
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H318-H413
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 4Eye Dam. 1
- Precautionary statements
- P280-P305+P351+P338
Suppliers
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Related reactions
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Compound notes
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