2-Bromoquinoline-4-carboxylic acid
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Basic information
- CAS
15733-87-6- Standard SMILES
O=C(O)c1cc(Br)nc2ccccc12- InChIKey
LUHABDKNXNXNTO-UHFFFAOYSA-N- Molecular formula
- C10H6BrNO2
- Average molar mass
- 252.06 g/mol
- Monoisotopic mass
- 250.95819
Names & identifiers
- Preferred name
- 2-Bromoquinoline-4-carboxylic acid
- IUPAC
- 2-bromoquinoline-4-carboxylic acid
- English name
- 2-Bromoquinoline-4-carboxylic acid
- Molecular formula
- C10H6BrNO2
- Molecular weight
- 252.06
Names & synonyms
2-BROMOQUINOLINE-4-CARBOXYLIC ACID15733-87-6MFCD087056694-Quinolinecarboxylic acid, 2-bromo-2-bromo-4-quinolinecarboxylic acidSCHEMBL1900912DTXSID10574000AKOS015835764CS-W021629DS-0782SB72091SCHEMBL30878267
Show more names
2-BROMOQUINOLINE-4-CARBOX2-BROMOQUINOLINE-4-CARBOXYLICACIDSY105070DB-081613EN300-339724F077622
Database identifiers
- CAS
15733-87-6- PubChem CID
- 15550697
- DTXSID
DTXSID10574000
Properties
Computed structural propertiesFilling in
- XLogP
- 3.3
- Topological polar surface area
- 50.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 234
Physicochemical properties
- Melting point
- 175 · 175-176 °C(Solv: ethanol (64-17-5))
- Boiling point
- 394.7 · 394.7±27.0 °C(Predicted)
- Density
- 1.732 · 1.732±0.06 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- pka
- 2.17 · 2.17±0.10(Predicted)
- Appearance
- Off-white to gray Solid
- InChI
- InChI=1S/C10H6BrNO2/c11-9-5-7(10(13)14)6-3-1-2-4-8(6)12-9/h1-5H,(H,13,14)
- InChIKey
- LUHABDKNXNXNTO-UHFFFAOYSA-N
- SMILES
- N1C2C(=CC=CC=2)C(C(O)=O)=CC=1Br
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- HS Code
- 2933499090 · 2933499090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2933499090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
5 records
Compound notes
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