2-(4-Aminophenyl)benzoxazol-5-amine
Basic information
- CAS
13676-47-6- Standard SMILES
Nc1ccc(-c2nc3cc(N)ccc3o2)cc1- InChIKey
UMGYJGHIMRFYSP-UHFFFAOYSA-N- Molecular formula
- C13H11N3O
- Average molar mass
- 225.25 g/mol
- Monoisotopic mass
- 225.09021198
Names & identifiers
- Preferred name
- 2-(4-Aminophenyl)benzoxazol-5-amine
- IUPAC
- 2-(4-aminophenyl)-1,3-benzoxazol-5-amine
- English name
- 2-(3-AMINO-PHENYL)-BENZOOXAZOL-5-YLAMINE
- Molecular formula
- C13H11N3O
- Molecular weight
- 225.25
Names & synonyms
2-(4-Aminophenyl)benzoxazol-5-amineRefChem:456709842-233-813676-47-62-(4-aminophenyl)benzo[d]oxazol-5-amine2-(4-Aminophenyl)-1,3-benzoxazol-5-amine5-Amino-2-(4-aminophenyl)benzoxazole2-(4-Amino-phenyl)-benzooxazol-5-ylamine2-(4-Aminophenyl)-5-aminobenzoxazole5-Benzoxazolamine, 2-(4-aminophenyl)-MFCD004459702-(4-Aminophenyl)-5-benzoxazolamine
Show more names
APBOA5ABOAKOS BB-8278ASISCHEM Y80324ART-CHEM-BB B025308TIMTEC-BB SBB0097882-(4-aminophenyl)-1,3-ben
2-(4-minophenyl)-1,3-benzoxazol-5-amine (APBOA)5-Amino-2-(p-aminophenyl)benzoxazole5-Amino-2-(p-aminophenyl)benzoxazole; 2-(4-Amino-phenyl)-benzooxazol-5-ylamine; 2-(4-Aminophenyl)-5-aminobenzoxazole; 5-Amino-2-(4-aminophenyl)benzoxazole2-(4-Aminophenyl)benzooxazol-5-ylamineOprea1_613597Oprea1_621029CBDivE_012353MLS001211642
Database identifiers
- CAS
13676-47-6- PubChem CID
- 614385
- DTXSID
DTXSID10346724- ChEMBL
CHEMBL1380161- EC Number
- 842-233-8
- Nikkaji
- J1.859.319J
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 78.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 265
Experimental & physicochemical properties
Solubility>33.8 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 231 · 231-233°C
- Boiling point
- 435.2 · 435.2±25.0 °C(Predicted)
- Density
- 1.329 · 1.329
- storage temp.
- 2 · Keep in dark place,Sealed in dry,2-8°C
- solubility
- DMSO, Methanol
- form
- Solid
- pka
- 7.49 · 7.49±0.10(Predicted)
- color
- Off-White to Tan
- λmax
- 310 · 310(Heptan) nm
- Sensitive
- Air Sensitive
- InChI
- InChI=1S/C13H11N3O/c14-9-3-1-8(2-4-9)13-16-11-7-10(15)5-6-12(11)17-13/h1-7H,14-15H2
- InChIKey
- UMGYJGHIMRFYSP-UHFFFAOYSA-N
- SMILES
- O1C2=CC=C(N)C=C2N=C1C1=CC=C(N)C=C1
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P203, P264, P264+P265, P280, P302+P352, P305+P351+P338, P318, P321, P332+P317, P337+P317, P362+P364, 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2934.99.4400
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS08
- Hazard statements
- H315-H319-H341
- Precautionary statements
- P501-P202-P201-P264-P280-P302+P352-P308+P313-P337+P313-P305+P351+P338-P362+P364-P332+P313-P405
Chemistry & industry
Applications
Uses2-(3-Amino-phenyl)-benzooxazol-5-ylamine can be used to prepare high-strength flexible transparent polyimide materials.
Upstream & downstream products
Upstream raw materials
Related reactions
4 records
Compound notes
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