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597563-15-0 molecular structure
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1-(3-bromophenyl)cyclopropan-1-amine hydrochloride

ChemBase ID: 90678
Molecular Formular: C9H11BrClN
Molecular Mass: 248.54734
Monoisotopic Mass: 246.97633904
SMILES and InChIs

SMILES:
NC1(c2cc(ccc2)Br)CC1.Cl
Canonical SMILES:
Brc1cccc(c1)C1(N)CC1.Cl
InChI:
InChI=1S/C9H10BrN.ClH/c10-8-3-1-2-7(6-8)9(11)4-5-9;/h1-3,6H,4-5,11H2;1H
InChIKey:
UWXABAPQDJQLKC-UHFFFAOYSA-N

Cite this record

CBID:90678 http://www.chembase.cn/molecule-90678.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-bromophenyl)cyclopropan-1-amine hydrochloride
IUPAC Traditional name
1-(3-bromophenyl)cyclopropan-1-amine hydrochloride
Synonyms
1-Amino-1-(3-bromophenyl)cyclopropane hydrochloride
1-(1-Aminocycloprop-1-yl)-3-bromobenzene
1-(3-Bromophenyl)cyclopropan-1-amine hydrochloride
CAS Number
597563-15-0
MDL Number
MFCD11616353
PubChem SID
162077438
PubChem CID
53256955

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 53256955 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.7318716  LogD (pH = 7.4) 0.19864388 
Log P 2.2571  Molar Refractivity 49.255 cm3
Polarizability 19.367075 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
200 - 202°C expand Show data source
Hydrophobicity(logP)
2.301 expand Show data source
Storage Warning
Harmful/Light Sensitive expand Show data source
Purity
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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