2-p-Tolylbenzoxazole

HCID 70039

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 835-71-2
Standard SMILES: Cc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: UTMZWCTVPHAOJZ-UHFFFAOYSA-N
Molecular formula: C14H11NO
Average molar mass: 209.24 g/mol
Monoisotopic mass: 209.08406397

Names & identifiers

Preferred name: 2-p-Tolylbenzoxazole
IUPAC: 2-(4-methylphenyl)-1,3-benzoxazole
English name: 2-(P-TOLYL)BENZOXAZOLE
Molecular formula: C14H11NO
Molecular weight: 209.24

Names & synonyms

835-71-22-(4-Methylphenyl)benzoxazole2-(4-methylphenyl)-1,3-benzoxazoleBenzoxazole, 2-(4-methylphenyl)-2-p-TolylbenzoxazoleBenzoxazole, 2-p-tolyl-CCRIS 7878R 619EINECS 212-643-6L1I691076XDTXSID70525754-(2-BENZOXAZOLYL)TOLUENE

Show more names

r6192-p-tolyl-benzoxazol2-p-tolylbenzo[d]oxazole2-(4-methylphenyl)-benzoxazol2-(4-Methylphenyl)-1,3-benzoxazole,2-p-tolylbenzo[d]oxazoleBenzoxazole, 2-(4-Methylphenyl)-Benzoxazole, 2-p-tolyl- (6CI,7CI,8CI)

2-(4-METHYLPHENYL)BENZO(D)OXAZOLERefChem:477801DTXCID4031148Benzoxazole, 2-p-tolyl-(8CI)212-643-6InChI=1/C14H11NO/c1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H2-(p-tolyl)benzoxazole2-(p-tolyl)benzo[d]oxazole

Database identifiers

CAS: 835-71-2
PubChem CID: 70039
DTXSID: DTXSID7052575
UNII: L1I691076X
EC Number: 212-643-6
Nikkaji: J195.106H

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 26 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 235

Experimental & physicochemical properties

Collision Cross Section145.5 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID7052575]

Physicochemical properties

Melting point: 112 · 112-114℃
Boiling point: 309 ℃ · 309℃
Density: 1.155 · 1.155
Flash point: 125 ℃ · 125℃
storage temp.: Store at Room Tem.
pka: 1.24 · 1.24±0.10(Predicted)
FDA UNII: 1 I691076X · L1I691076X
EPA Substance Registry System: 2 · Benzoxazole, 2-(4-methylphenyl)- (835-71-2)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 303 · H303-H320
Precautionary statements: 312 · P312-P264-P305+P351+P338-P337+P313
TSCA: TSCA listed