CAS 20934-81-0 Benzenamine, 4-(2-benzoxazolyl)- (HCID 88733)

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Basic information

CAS: 20934-81-0
Standard SMILES: Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: XZYQBYQGHHGXBC-UHFFFAOYSA-N
Molecular formula: C13H10N2O
Average molar mass: 210.23 g/mol
Monoisotopic mass: 210.07931294

Names & identifiers

Preferred name: Benzenamine, 4-(2-benzoxazolyl)-
IUPAC: 4-(1,3-benzoxazol-2-yl)aniline
English name: 4-Benzooxazol-2-yl-phenylamine
Molecular formula: C13H10N2O
Molecular weight: 210.23

Names & synonyms

20934-81-04-(1,3-benzoxazol-2-yl)anilineBenzenamine, 4-(2-benzoxazolyl)-DTXSID5066665RefChem:561848DTXCID2036401683-416-04-(Benzo[d]oxazol-2-yl)aniline4-Benzooxazol-2-yl-phenylamine4-Benzoxazol-2-ylphenylamineMFCD004530462-(4-aminophenyl)benzoxazole

Show more names

AKOS BB-8497ASISCHEM T30955CHEMBRDG-BB 4101678TIMTEC-BB SBB000494Compound 20934-81-0OTAVA-BB BB7216513381LABOTEST-BB LT00133884

F0037-5306Bionet2_0004584-(2-Benzoxazolyl)anilineOprea1_002328Oprea1_741529MLS0011661852(4'-Aminophenyl)benzoxazoleSCHEMBL760534

Database identifiers

CAS: 20934-81-0
PubChem CID: 88733
DTXSID: DTXSID5066665
ChEMBL: CHEMBL112115
EC Number: 683-416-0
Nikkaji: J358.183G

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 52.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 238

Experimental & physicochemical properties

Solubility20.8 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 169 · 169-170 °C
Boiling point: 361.4 · 361.4±25.0 °C(Predicted)
Density: 1.257 · 1.257±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: 100 mg/mL · DMSO : ≥ 100 mg/mL (475.67 mM)
form: Solid
pka: 3.29 · 3.29±0.10(Predicted)
color: Light brown to brown
InChI: InChI=1S/C13H10N2O/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2
InChIKey: XZYQBYQGHHGXBC-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(C2=NC3=CC=CC=C3O2)C=C1
EPA Substance Registry System: 4 · Benzenamine, 4-(2-benzoxazolyl)- (20934-81-0)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

tsca: TSCA listed
hs_code: 2934999090
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xi
hazard_class: IRRITANT
Hazard statements: H301
Precautionary statements: P501-P270-P264-P301+P310+P330-P405

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenamine, 4-(2-benzoxazolyl)-: INACTIVE

Applications

Uses4-(Benzo[d]oxazol-2-yl)aniline is a potent antitumor agent. 4-(Benzo[d]oxazol-2-yl)aniline has inhibitory activity against mammary carcinoma cell lines[1].