2,3-Dimethyl-1H-indole-5-carboxylic acid
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Basic information
- CAS
14844-73-6- Standard SMILES
Cc1[nH]c2ccc(C(=O)O)cc2c1C- InChIKey
KHJGIMZYCBPOBG-UHFFFAOYSA-N- Molecular formula
- C11H11NO2
- Average molar mass
- 189.21 g/mol
- Monoisotopic mass
- 189.07897859
Names & identifiers
- Preferred name
- 2,3-Dimethyl-1H-indole-5-carboxylic acid
- IUPAC
- 2,3-dimethyl-1H-indole-5-carboxylic acid
- English name
- 2,3-Dimethyl-1H-indole-5-carboxylic acid
- Molecular formula
- C11H11NO2
- Molecular weight
- 189.21
Names & synonyms
2,3-Dimethyl-1H-indole-5-carboxylic acid14844-73-6DTXSID40351225RefChem:245003DTXCID80302291695-787-61H-indole-5-carboxylic acid, 2,3-dimethyl-MFCD004640532,3-dimethylindole-5-carboxylic acidMLS000067403ChemDiv3_011612Oprea1_064043
Show more names
AKOS BBS-00006707OTAVA-BB BB71115503275-Carboxy-2,3-dimethyl-1H-indole2,3-Dimethyl-1H-indol-5-carboxylic acid2,3-Dimethyl-1H-indole-5-carboxylicacid97%
Oprea1_332000AURORA 6423orb3029944SCHEMBL1586810CHEMBL1345103KHJGIMZYCBPOBG-UHFFFAOYSA-NZERENEX E/5046008CHEMBRDG-BB 4400276
Database identifiers
- CAS
14844-73-6- PubChem CID
- 693386
- DTXSID
DTXSID40351225- ChEMBL
CHEMBL1345103- EC Number
- 695-787-6
Properties
Computed structural propertiesFilling in
- XLogP
- 2.3
- Topological polar surface area
- 53.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 241
Physicochemical properties
- Melting point
- 239 · 239-241.5
- Boiling point
- 424.6 · 424.6±40.0 °C(Predicted)
- Density
- 1.287 · 1.287±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- powder
- pka
- 4.52 · 4.52±0.30(Predicted)
- color
- Orange
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 233 · P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36
- Safety Statements
- 26 · 26
- HazardClass
- IRRITANT
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
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)
Safety data
- hs_code
- 2933998090
- risk_code
- 36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers
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Related reactions
2 records
Compound notes
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