Basic information
- CAS
54778-21-1- Standard SMILES
Cn1c(Cl)c(C(=O)O)c2ccccc21- InChIKey
AQPMLAXHNBHLTF-UHFFFAOYSA-N- Molecular formula
- C10H8ClNO2
- Average molar mass
- 209.63 g/mol
- Monoisotopic mass
- 209.0243562
Names & identifiers
- Preferred name
- 1H-Indole-3-carboxylic acid, 2-chloro-1-methyl-
- IUPAC
- 2-chloro-1-methylindole-3-carboxylic acid
- English name
- 2-chloro-1-methyl-1H-Indole-3-Carbocylic acid
- Molecular formula
- C10H8ClNO2
- Molecular weight
- 209.63
Names & synonyms
2-Chloro-1-methyl-1H-indole-3-carboxylic acid54778-21-11H-Indole-3-carboxylic acid, 2-chloro-1-methyl-BRN 0476383DTXSID102032475-22-03-00040 (Beilstein Handbook Reference)NSC 234526RefChem:239090DTXCID101257382-chloro-1-methylindole-3-carboxylic acidNSC234526SCHEMBL4658577
Show more names
2-chloro-1-methyl-1H-Indole-3-Carbocylic acid2-chloro-1-methyl- 1H-Indole-3-carboxylic acid
CHEMBL3277791AQPMLAXHNBHLTF-UHFFFAOYSA-NAKOS004902209NSC-234526DB-071908EN300-110119
Database identifiers
- CAS
54778-21-1- PubChem CID
- 99522
- DTXSID
DTXSID10203247- ChEMBL
CHEMBL3277791- Nikkaji
- J1.650.002J
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 42.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 246
Physicochemical properties
- Melting point
- 218 °C · 218 °C (decomp)
- Boiling point
- 407.7 · 407.7±25.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 3.41 · 3.41±0.10(Predicted)
Chemistry & industry
Suppliers1 total
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
6 records
Compound notes
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