Basic information
- CAS
7742-73-6- Standard SMILES
Clc1cc2ccccc2c(Cl)n1- InChIKey
BRGZEQXWZWBPJH-UHFFFAOYSA-N- Molecular formula
- C9H5Cl2N
- Average molar mass
- 198.05 g/mol
- Monoisotopic mass
- 196.97990452
Names & identifiers
- Preferred name
- 1,3-Dichloroisoquinoline
- IUPAC
- 1,3-dichloroisoquinoline
- English name
- 1,3-Dichloroisoquinoline
- Molecular formula
- C9H5Cl2N
- Molecular weight
- 198.05
Names & synonyms
1,3-dichloroisoquinoline7742-73-6isoquinoline, 1,3-dichloro-DTXSID20305468RefChem:72636DTXCID30256598627-814-4InChI=1/C9H5Cl2N/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-5MFCD000347501,3-Dichloro-isoquinolineNSC170843SCHEMBL165745
Show more names
oroisoquinoL1,3-Dichloroisoquinoline >7742-73-6 1,3-Dichloroisoquinoline1,3-Dichloroisoquinoline ISO 9001：2015 REACH4-(AMINOMETHYL)-4-HYDROXY-1-METHYLPIPERIDINE
1,3-Dichloroisoquinoline,97%orb2940450SCHEMBL296012211,3-Dichloroisoquinoline, 97%TIMTEC-BB SBB003563BRGZEQXWZWBPJH-UHFFFAOYSA-NALBB-021285CL1001
Database identifiers
- CAS
7742-73-6- PubChem CID
- 298625
- DTXSID
DTXSID20305468- EC Number
- 627-814-4
- Nikkaji
- J81.447D
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 12.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 163
Physicochemical properties
- Melting point
- 121 · 121-122 °C (lit.)
- Boiling point
- 307 °C · 307°C(lit.)
- Density
- 1.407 · 1.407±0.06 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- form
- powder to crystal
- pka
- -1.49 · -1.49±0.50(Predicted)
- color
- Light yellow to Brown to Dark green
- InChI
- InChI=1S/C9H5Cl2N/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-5H
- InChIKey
- BRGZEQXWZWBPJH-UHFFFAOYSA-N
- SMILES
- C1(Cl)C2=C(C=CC=C2)C=C(Cl)N=1
- CAS DataBase Reference
- 7742 · 7742-73-6(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- HS Code
- 29163990 · 29163990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29163990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses1,3-Dichloroisoquinoline may be used in the facile synthesis of 1,3,4-trisubstituted isoquinoline derivatives.
General Description1,3-Dichloroisoquinoline undergoes Pd(PPh3)4 catalyzed regioselective coupling with arylboronic acids to afford to 1-aryl-3-chloroisoquinolines. Reaction of amine with 1,3-dichloroisoquinoline has been studied. Regioselectivity of the Stille coupling reaction of (1-ethoxyvinyl)tri(n-butyl)stannane with 1,3-dichloroisoquinoline has been investigated.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
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Related reactions
48 records
Compound notes
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