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676124-40-6 molecular structure
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4-amino-2-bromo-3-hydroxybenzonitrile

ChemBase ID: 811908
Molecular Formular: C7H5BrN2O
Molecular Mass: 213.0314
Monoisotopic Mass: 211.95852479
SMILES and InChIs

SMILES:
c1(c(c(c(cc1)C#N)Br)O)N
Canonical SMILES:
N#Cc1ccc(c(c1Br)O)N
InChI:
InChI=1S/C7H5BrN2O/c8-6-4(3-9)1-2-5(10)7(6)11/h1-2,11H,10H2
InChIKey:
VGUIJZQPLIBOHZ-UHFFFAOYSA-N

Cite this record

CBID:811908 http://www.chembase.cn/molecule-811908.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-2-bromo-3-hydroxybenzonitrile
IUPAC Traditional name
4-amino-2-bromo-3-hydroxybenzonitrile
Synonyms
3-BROMO-4-CYANO-2-HYDROXY-1-AMINOBENZENE
CAS Number
676124-40-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O31468 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O31468 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.861455  H Acceptors
H Donor LogD (pH = 5.5) 1.4637042 
LogD (pH = 7.4) 1.3376532  Log P 1.4656034 
Molar Refractivity 46.0837 cm3 Polarizability 16.841808 Å3
Polar Surface Area 70.04 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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