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101774-27-0 molecular structure
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6-bromo-1H-indole-3-carboxylic acid

ChemBase ID: 66840
Molecular Formular: C9H6BrNO2
Molecular Mass: 240.05344
Monoisotopic Mass: 238.95819044
SMILES and InChIs

SMILES:
[nH]1cc(c2ccc(cc12)Br)C(=O)O
Canonical SMILES:
Brc1ccc2c(c1)[nH]cc2C(=O)O
InChI:
InChI=1S/C9H6BrNO2/c10-5-1-2-6-7(9(12)13)4-11-8(6)3-5/h1-4,11H,(H,12,13)
InChIKey:
INNZWYJJSSRJET-UHFFFAOYSA-N

Cite this record

CBID:66840 http://www.chembase.cn/molecule-66840.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-1H-indole-3-carboxylic acid
IUPAC Traditional name
6-bromo-1H-indole-3-carboxylic acid
Synonyms
6-Bromo-1H-indole-3-carboxylic acid
CAS Number
101774-27-0
MDL Number
MFCD05664008
PubChem SID
162032576
PubChem CID
15284837

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.51993  H Acceptors
H Donor LogD (pH = 5.5) 0.5258373 
LogD (pH = 7.4) -0.87099373  Log P 2.4983432 
Molar Refractivity 52.0235 cm3 Polarizability 20.66165 Å3
Polar Surface Area 53.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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