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7569-60-0 molecular structure
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2-(3-chloro-4-methoxyphenyl)ethan-1-amine hydrochloride

ChemBase ID: 142484
Molecular Formular: C9H13Cl2NO
Molecular Mass: 222.11162
Monoisotopic Mass: 221.0374194
SMILES and InChIs

SMILES:
COc1ccc(cc1Cl)CCN.Cl
Canonical SMILES:
NCCc1ccc(c(c1)Cl)OC.Cl
InChI:
InChI=1S/C9H12ClNO.ClH/c1-12-9-3-2-7(4-5-11)6-8(9)10;/h2-3,6H,4-5,11H2,1H3;1H
InChIKey:
VGUBBPZQDURYFN-UHFFFAOYSA-N

Cite this record

CBID:142484 http://www.chembase.cn/molecule-142484.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-chloro-4-methoxyphenyl)ethan-1-amine hydrochloride
IUPAC Traditional name
2-(3-chloro-4-methoxyphenyl)ethanamine hydrochloride
Synonyms
2-(3-Chloro-4-methoxyphenyl)ethylamine hydrochloride
3-Chloro-4-methoxyphenethylamine hydrochloride
2-(3-氯-4-甲氧苯基)乙胺盐酸盐
3-氯-4-甲氧基苯乙胺盐酸盐
CAS Number
7569-60-0
MDL Number
MFCD01211461
PubChem SID
24884151
162236713
PubChem CID
16217975

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
656321 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217975 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1760131  LogD (pH = 7.4) -0.4736764 
Log P 1.8340489  Molar Refractivity 50.5544 cm3
Polarizability 19.858473 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
90% expand Show data source
Empirical Formula (Hill Notation)
C9H12ClNO · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 656321 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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