Basic information
- CAS
608515-50-0- Standard SMILES
COc1cc2cccc(Br)c2cn1- InChIKey
PKOWJHRDTZPIHB-UHFFFAOYSA-N- Molecular formula
- C10H8BrNO
- Average molar mass
- 238.08 g/mol
- Monoisotopic mass
- 236.97893
Names & identifiers
- Preferred name
- 8-Bromo-3-methoxyisoquinoline
- IUPAC
- 8-bromo-3-methoxyisoquinoline
- English name
- 8-broMo-3-Methoxyisoquinoline
- Molecular formula
- C10H8BrNO
- Molecular weight
- 238.08
Names & synonyms
8-Bromo-3-methoxyisoquinoline608515-50-0DTXSID20680469RefChem:106957DTXCID60631218663-772-3SCHEMBL5657797MFCD166522698-Bromo-3-methoxyisoquinoline, >=90%FT-0705879DA-04452SY471446
Show more names
Isoquinoline, 8-bromo-3-methoxy-8-Bromo-3-methoxyisoquinoline >=90%
H83688
Database identifiers
- CAS
608515-50-0- PubChem CID
- 52270657
- DTXSID
DTXSID20680469- EC Number
- 663-772-3
Properties
Computed structural properties
- XLogP
- 3.1
- 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
- Melting point
- 61 · 61-67°C
- form
- solid
- InChI
- 1S/C10H8BrNO/c1-13-10-5-7-3-2-4-9(11)8(7)6-12-10/h2-6H,1H3
- InChIKey
- PKOWJHRDTZPIHB-UHFFFAOYSA-N
- SMILES
- COc1cc2cccc(Br)c2cn1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H315-H318-H335
- Precautionary statements
- 280 · P280-P301+P312+P330-P302+P352-P305+P351+P338+P310
- target organs
- Respiratory system
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-37/38-41
- Safety Statements
- 26 · 26-36/37/39
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Dam. 1 (100%)；STOT SE 3 (100%)
Safety data
- wgk
- 3
- risk_code
- 22-37/38-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xn
- safety_code
- 26-36/37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H318-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P280-P301+P312+P330-P302+P352-P305+P351+P338+P310
Chemistry & industry
Suppliers6 total
宁波振岳医药科技有限公司19817745290 · [email protected]
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
宁波振岳医药科技有限公司0086-19817745290; 19817745290 · [email protected]
Related reactions
2 records
Compound notes
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