7-bromo-1H-indole-2-carboxylic acid
Basic information
- CAS
16732-71-1- Standard SMILES
O=C(O)c1cc2cccc(Br)c2[nH]1- InChIKey
ZKGMXVLKFBRKNN-UHFFFAOYSA-N- Molecular formula
- C9H6BrNO2
- Average molar mass
- 240.05 g/mol
- Monoisotopic mass
- 238.95819
Names & identifiers
- Preferred name
- 7-bromo-1H-indole-2-carboxylic acid
- IUPAC
- 7-bromo-1H-indole-2-carboxylic acid
- English name
- 7-Bromoindole-2-carboxylic acid
- Molecular formula
- C9H6BrNO2
- Molecular weight
- 240.05
Names & synonyms
7-Bromo-1H-indole-2-carboxylic acid16732-71-1DTXSID10341698RefChem:105866DTXCID30292779695-858-17-Bromoindole-2-carboxylic acid1H-Indole-2-carboxylic acid, 7-bromo-MFCD00744954AKOS005144106CS-W008408AC-5214
Show more names
7-BROMO-2-INDOLECARBOXYLIC ACID(2Z)-2-hexylidene-1-cyclohexanone
SB139607-Bromoindole-2-carboxylic acid, 95%7-Bromo-1H-indole-2-carboxylic acid #SY110415B-8670Z431558930AMY1737FT-0602627
Database identifiers
- CAS
16732-71-1- PubChem CID
- 575012
- DTXSID
DTXSID10341698- ChEMBL
CHEMBL83667- EC Number
- 695-858-1
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 53.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 222
Physicochemical properties
- Melting point
- 238 · 238-243°C
- Boiling point
- 470.9 · 470.9±25.0 °C(Predicted)
- Density
- 1.838 · 1.838±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 4.22 · 4.22±0.30(Predicted)
- form
- solid
- Appearance
- White to light yellow Solid
- InChI
- 1S/C9H6BrNO2/c10-6-3-1-2-5-4-7(9(12)13)11-8(5)6/h1-4,11H,(H,12,13)
- InChIKey
- ZKGMXVLKFBRKNN-UHFFFAOYSA-N
- SMILES
- OC(C1=CC2=C(N1)C(Br)=CC=C2)=O
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
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
Warning
H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (97.6%)
Safety data
- wgk
- 3
- hs_code
- 2933998090
- risk_code
- 36/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
Chemistry & industry
Applications
Uses7-Bromoindole-2-carboxylic acid is an organic compound that is often used as a synthetic intermediate for drugs, dyes, and other chemical products.
Suppliers
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Related reactions
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Compound notes
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