Basic information
- CAS
82117-21-3- Standard SMILES
COc1ccc2cc(Cl)ncc2c1- InChIKey
WIINAUXTZQCUEC-UHFFFAOYSA-N- Molecular formula
- C10H8ClNO
- Average molar mass
- 193.63 g/mol
- Monoisotopic mass
- 193.02944156
Names & identifiers
- Preferred name
- 3-Chloro-7-methoxyisoquinoline
- IUPAC
- 3-chloro-7-methoxyisoquinoline
- English name
- 3-Chloro-7-methoxyisoquinoline
- Molecular formula
- C10H8ClNO
- Molecular weight
- 193.63
Names & synonyms
3-CHLORO-7-METHOXYISOQUINOLINE82117-21-3DTXSID90698910RefChem:278499DTXCID40649659853-425-63-Chloro-7-methoxy-isoquinolineMFCD11044724Isoquinoline,3-chloro-7-methoxy-SCHEMBL5310227WIINAUXTZQCUEC-UHFFFAOYSA-NHDA11721
Show more names
Isoquinoline, 3-chloro-7-methoxy-
AKOS006308900SB38875AS-44055SY262988DB-122668CS-0081538EN300-369245F549763
Database identifiers
- CAS
82117-21-3- PubChem CID
- 53425565
- DTXSID
DTXSID90698910- EC Number
- 853-425-6
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 22.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 176
Physicochemical properties
- Boiling point
- 333 · 333.0±22.0 °C(Predicted)
- Density
- 1.267 · 1.267±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- pka
- 2.01 · 2.01±0.33(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, 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 CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers15 total
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
杰达维（上海）医药科技发展有限公司/J & W PharmLab021-64340559 · [email protected]
上海创焰化学科技有限公司021-11111111 11111111111 · [email protected]
上海安米克化学品有限公司微信 17321281695 18019252918 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
河北唯特医药科技有限公司13180081292 13180081292 · [email protected]
武汉千恒瑞泰生物医药科技有限公司15610156652 · [email protected]
上海智乾生物科技有限公司[email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
12 records
Compound notes
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