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35373-63-8 molecular structure
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2-amino-3-(4-chlorophenyl)propan-1-ol

ChemBase ID: 145049
Molecular Formular: C9H12ClNO
Molecular Mass: 185.65068
Monoisotopic Mass: 185.06074169
SMILES and InChIs

SMILES:
c1cc(ccc1CC(CO)N)Cl
Canonical SMILES:
OCC(Cc1ccc(cc1)Cl)N
InChI:
InChI=1S/C9H12ClNO/c10-8-3-1-7(2-4-8)5-9(11)6-12/h1-4,9,12H,5-6,11H2
InChIKey:
RPHQMRWKOPBZQY-UHFFFAOYSA-N

Cite this record

CBID:145049 http://www.chembase.cn/molecule-145049.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-(4-chlorophenyl)propan-1-ol
IUPAC Traditional name
2-amino-3-(4-chlorophenyl)propan-1-ol
Synonyms
(±)-2-(p-Chlorophenyl)-1-[hydroxymethyl)ethylamine
2-Amino-3-(4-chlorophenyl)-1-propanol
DL-4-Chlorophenylalaninol
2-AMino-3-(4-chlorophenyl)propan-1-ol
(±)-2-(对氯苯基)-1-(羟甲基)乙胺
2-氨基-3-(4-氯苯基)-1-丙醇
DL-4-氯苯丙氨醇
CAS Number
35373-63-8
EC Number
252-533-5
MDL Number
MFCD00004733
PubChem SID
24851472
162239259
PubChem CID
548289

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 548289 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.116402  H Acceptors
H Donor LogD (pH = 5.5) -1.6164546 
LogD (pH = 7.4) -0.6044207  Log P 1.3613852 
Molar Refractivity 50.0537 cm3 Polarizability 19.7794 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
80-82 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
96% expand Show data source
98% expand Show data source
Linear Formula
ClC6H4CH2CH(NH2)CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 191175 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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