Basic information
- CAS
719-64-2- Standard SMILES
Clc1ccc2noc(-c3ccccc3)c2c1- InChIKey
MUHJZJKVEQASGY-UHFFFAOYSA-N- Molecular formula
- C13H8ClNO
- Average molar mass
- 229.66 g/mol
- Monoisotopic mass
- 229.0294416
Overview
5-chloro-3-phenylbenzo[c]isoxazole is an organochlorine compound.
Names & identifiers
- Preferred name
- 2,1-Benzisoxazole, 5-chloro-3-phenyl-
- IUPAC
- 5-chloro-3-phenyl-2,1-benzoxazole
- English name
- 5-Chloro-3-phenylanthranil
- Molecular formula
- C13H8ClNO
- Molecular weight
- 229.66
Names & synonyms
719-64-25-Chloro-3-phenylbenzo[c]isoxazole5-Chloro-3-phenyl-2,1-benzisoxazole2,1-Benzisoxazole, 5-chloro-3-phenyl-DTXSID308835605-Chloro-3-phenylbenzo(c)isoxazoleRefChem:80496DTXCID401023081211-950-2EINECS 211-950-2MUHJZJKVEQASGY-UHFFFAOYSA-NNSC 405896
Show more names
TIMTEC-BB SBB007675Oxaliplatin Impurity 85-Chloro-3-phenylbenzisoxazole3-Phenyl-5-chlorobenzisoxazole5-Chloro-3-Phenylbenzoisoxazole3-PHENYL-5-CHLORO-BENZOISOXAZOLE
5-Chloro-3-phenylanthranil5-chloro-3-phenyl-2,1-benzoxazole3-Phenyl-5-chloroanthranilMFCD00014573NSC405896NSC-4058963-phenyl-5-chloro-2,1-benzisoxazoleMaybridge1_004397
Database identifiers
- CAS
719-64-2- PubChem CID
- 347291
- DTXSID
DTXSID30883560- ChEMBL
CHEMBL1570119- ChEBI
CHEBI:228448- UNII
- 8PE4QT3TQK
- EC Number
- 211-950-2
- Nikkaji
- J24.451A
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
- Signal word
- Warning
- Hazard statements
- 302 · H302-H413-H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-37/38-36
- Safety Statements
- 26 · 26-36/37/39-37
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 2934.99 · 2934.99.4400
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
H302 (88.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 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 (88.6%)
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
Uses & manufacturing
General Manufacturing Information2,1-Benzisoxazole, 5-chloro-3-phenyl-: INACTIVE
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025-85560043 15850508050 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
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河北展药生物科技有限公司15369953316 +8615369953316 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Sinco Pharmachem (ShenZhen) R&D Co., Ltd.+86-18603013401 · [email protected]
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Related reactions
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Compound notes
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