1-Bromoisoquinoline
Basic information
- CAS
1532-71-4- Standard SMILES
Brc1nccc2ccccc12- InChIKey
YWWZASFPWWPUBN-UHFFFAOYSA-N- Molecular formula
- C9H6BrN
- Average molar mass
- 208.05 g/mol
- Monoisotopic mass
- 206.96836129
Names & identifiers
- Preferred name
- 1-Bromoisoquinoline
- IUPAC
- 1-bromoisoquinoline
- English name
- 1-Bromoisoquinoline
- Molecular formula
- C9H6BrN
- Molecular weight
- 208.05
Names & synonyms
1-bromoisoquinoline1532-71-4isoquinoline, 1-bromo-DTXSID20348830RefChem:75169DTXCID50299902679-571-9InChI=1/C9H6BrN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-61-Bromo-isoquinolinebromoisoquinolineMFCD002344781-Bromoisoquinoline, 95%
Show more names
1-Bromoisoquinoline >1-Bromoisoquinoline 95%1-BROMOISOQUINOLINE, 95+%1-Bromoisoquinoline, White to amber1-Bromoisoquinoline ISO 9001：2015 REACHCarbamicacid,N-(2-bromoethyl)-N-methyl-,1,4-dimethylethylesterIsoquinoline, 1-broMo- Superlist NaMe：1-broMoisoquinoline
AKOS005256732AB92161AC-1444EN300-103382SCHEMBL248635SCHEMBL3197034SCHEMBL30100779CS-D0174
Database identifiers
- CAS
1532-71-4- PubChem CID
- 640963
- DTXSID
DTXSID20348830- EC Number
- 679-571-9
- Nikkaji
- J1.485.747H
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 12.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 138
Physicochemical properties
- Melting point
- 42 to · 42.0 to 46.0 °C
- Boiling point
- 316.3 · 316.3±15.0 °C(Predicted)
- Density
- 1.564 · 1.564±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- pka
- 2.03 · 2.03±0.30(Predicted)
- form
- Low Melting Solid
- color
- Light yellow to light brown
- InChI
- 1S/C9H6BrN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H
- InChIKey
- YWWZASFPWWPUBN-UHFFFAOYSA-N
- SMILES
- Brc1nccc2ccccc12
- CAS DataBase Reference
- 1532 · 1532-71-4(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07,GHS05,GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H318-H315-H319
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
Danger
H301 (93.2%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P316, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (93.2%)
Safety data
- wgk
- 2
- ridadr
- UN 2811 6.1 / PGIII
- hs_code
- 29334900
- risk_code
- 25-41
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS05,GHS06
- hazard_code
- Xi,T
- safety_code
- 26-45
- Storage Class
- 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
- Hazard statements
- H301-H318-H315-H319
- Hazard Classifications
- Acute Tox. 3 OralEye Dam. 1
- Precautionary statements
- P264-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280-P301+P310-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
15 records
Compound notes
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