1,4-Dibromoisoquinoline
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Basic information
- CAS
51206-40-7- Standard SMILES
Brc1cnc(Br)c2ccccc12- InChIKey
KXAHDPKQOFASEB-UHFFFAOYSA-N- Molecular formula
- C9H5Br2N
- Average molar mass
- 286.95 g/mol
- Monoisotopic mass
- 284.87887
Names & identifiers
- Preferred name
- 1,4-Dibromoisoquinoline
- IUPAC
- 1,4-dibromoisoquinoline
- English name
- 1,4-DIBROMOISOQUINOLINE
- Molecular formula
- C9H5Br2N
- Molecular weight
- 286.95
Names & synonyms
1,4-dibromoisoquinoline51206-40-7isoquinoline, 1,4-dibromo-DTXSID30348841RefChem:73213DTXCID60299913849-622-1InChI=1/C9H5Br2N/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-5MFCD002344751,4-DIBROMO-ISOQUINOLINESCHEMBL1446736SCHEMBL29751039
Show more names
1,4-DIBROMOISOQUINOLINE ISO 9001：2015 REACH
KXAHDPKQOFASEB-UHFFFAOYSA-NAKOS015835843DS-0347MB01038SY075942DB-071320CS-0131946EN300-398172
Database identifiers
- CAS
51206-40-7- PubChem CID
- 640981
- DTXSID
DTXSID30348841- EC Number
- 849-622-1
- Nikkaji
- J3.783.216B
Properties
Computed structural propertiesFilling in
- XLogP
- 3.8
- 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
- Boiling point
- 352.5 · 352.5±22.0 °C(Predicted)
- Density
- 1.923 · 1.923
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- pka
- -0.02 · -0.02±0.31(Predicted)
- Appearance
- White to yellow Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
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 (50%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (50%): Causes serious eye irritation [Warning 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+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 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. 3 (50%)；Skin Irrit. 2 (100%)；Eye Dam. 1 (50%)；STOT SE 3 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
3 records
Compound notes
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