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1187830-74-5 molecular structure
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3-bromobenzene-1,2-diamine hydrochloride

ChemBase ID: 64880
Molecular Formular: C6H8BrClN2
Molecular Mass: 223.49812
Monoisotopic Mass: 221.95593795
SMILES and InChIs

SMILES:
c1cc(c(c(c1)N)N)Br.Cl
Canonical SMILES:
Nc1c(N)cccc1Br.Cl
InChI:
InChI=1S/C6H7BrN2.ClH/c7-4-2-1-3-5(8)6(4)9;/h1-3H,8-9H2;1H
InChIKey:
CHEONOCWRBGCNH-UHFFFAOYSA-N

Cite this record

CBID:64880 http://www.chembase.cn/molecule-64880.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromobenzene-1,2-diamine hydrochloride
IUPAC Traditional name
3-bromobenzene-1,2-diamine hydrochloride
Synonyms
3-Bromobenzene-1,2-diamine hydrochloride
CAS Number
1187830-74-5
MDL Number
MFCD11518991
PubChem SID
162030619
PubChem CID
56776976

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 56776976 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0784057  LogD (pH = 7.4) 1.0840738 
Log P 1.0841465  Molar Refractivity 43.0816 cm3
Polarizability 15.443374 Å3 Polar Surface Area 52.04 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
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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