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4584-49-0 molecular structure
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(2-chloropropyl)dimethylamine

ChemBase ID: 104934
Molecular Formular: C5H12ClN
Molecular Mass: 121.60848
Monoisotopic Mass: 121.06582707
SMILES and InChIs

SMILES:
CC(Cl)CN(C)C
Canonical SMILES:
CN(CC(Cl)C)C
InChI:
InChI=1S/C5H12ClN/c1-5(6)4-7(2)3/h5H,4H2,1-3H3
InChIKey:
GYXWNSDLDXGMGU-UHFFFAOYSA-N

Cite this record

CBID:104934 http://www.chembase.cn/molecule-104934.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-chloropropyl)dimethylamine
IUPAC Traditional name
(2-chloropropyl)dimethylamine
Synonyms
2-Chloro-N,N-dimethylpropylamine
β-DIMETHYLAMINOISOPROPYL CHLORIDE HYDROCHLORIDE
CAS Number
4584-49-0
EC Number
224-971-7
PubChem SID
162092036
PubChem CID
92738

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02157791 external link Add to cart Please log in.
Data Source Data ID
PubChem 92738 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.3413653  LogD (pH = 7.4) 0.43254375 
Log P 1.2712344  Molar Refractivity 33.7502 cm3
Polarizability 13.282926 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
TY1225000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
R:36/37/38 expand Show data source
Safety Statements
S:20-25-26-37/39 expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02157791 external link
Hydrochloride
Off-white to tan crystals.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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