Basic information
- CAS
719-64-2- Standard SMILES
Clc1cccc2noc(-c3ccccc3)c12- InChIKey
KRTKCZJFVDRDSS-UHFFFAOYSA-N- Molecular formula
- C13H8ClNO
- Average molar mass
- 229.66 g/mol
- Monoisotopic mass
- 229.0294416
Names & identifiers
- Preferred name
- 4-Chloro-3-phenylbenzo[c]isoxazole
- IUPAC
- 4-chloro-3-phenyl-2,1-benzoxazole
- English name
- 5-Chloro-3-phenylanthranil
- Molecular formula
- C13H8ClNO
- Molecular weight
- 229.66
Names & synonyms
4-Chloro-3-phenylbenzo[c]isoxazoleSCHEMBL282073085-CHLORO-3-PHENYLBENZO[C]ISOXAZOLENSC 405896TIMTEC-BB SBB007675Oxaliplatin Impurity 83-PHENYL-5-CHLOROANTHRANIL5-Chloro-3-phenylanthranil5-Chloro-3-phenylbenzisoxazole3-Phenyl-5-chlorobenzisoxazole5-Chloro-3-Phenylbenzoisoxazole3-PHENYL-5-CHLORO-BENZOISOXAZOLE
Database identifiers
- CAS
719-64-2- PubChem CID
- 69752
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 242
Physicochemical properties
- Melting point
- 115 · 115-117 °C(lit.)
- Boiling point
- 395.4 · 395.4±22.0 °C(Predicted)
- Density
- 1.298 · 1.298
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- -4.98 · -4.98±0.30(Predicted)
- form
- Crystalline Powder
- color
- Yellow
- InChI
- InChI=1S/C13H8ClNO/c14-10-6-7-12-11(8-10)13(16-15-12)9-4-2-1-3-5-9/h1-8H
- InChIKey
- MUHJZJKVEQASGY-UHFFFAOYSA-N
- SMILES
- N1=C2C(C=C(Cl)C=C2)=C(C2=CC=CC=C2)O1
- CAS DataBase Reference
- 719 · 719-64-2(CAS DataBase Reference)
- FDA UNII
- 8 PE4QT3TQK · 8PE4QT3TQK
- EPA Substance Registry System
- 2 · 2,1-Benzisoxazole, 5-chloro-3-phenyl- (719-64-2)
- Symbol(GHS)
- 7 · GHS07
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
- 3
- tsca
- TSCA listed
- hs_code
- 2934.99.4400
- risk_code
- 22-37/38-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39-37
- Hazard statements
- H302-H413-H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
Uses5-Chloro-3-phenyl-2,1-benzisoxazole, is a Heterocyclic Building Block used for the synthesis of pharmaceuticals and other organic compounds. It is used in the synthesis of novel 2H-1, 4-benzodiazepine-2-ones as inhibitors of HIV-1 transcription.It can also be sued for the synthesis of Nitroacridinones derivatives.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers96 total
湖北瑞凯兴科技股份有限公司0086-13795397680 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
南京世洲生物科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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