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4187-56-8 molecular structure
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(1S)-1-(4-chlorophenyl)ethan-1-amine

ChemBase ID: 143310
Molecular Formular: C8H10ClN
Molecular Mass: 155.6247
Monoisotopic Mass: 155.05017701
SMILES and InChIs

SMILES:
C[C@@H](c1ccc(cc1)Cl)N
Canonical SMILES:
C[C@@H](c1ccc(cc1)Cl)N
InChI:
InChI=1S/C8H10ClN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/t6-/m0/s1
InChIKey:
PINPOEWMCLFRRB-LURJTMIESA-N

Cite this record

CBID:143310 http://www.chembase.cn/molecule-143310.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-1-(4-chlorophenyl)ethan-1-amine
IUPAC Traditional name
(1S)-1-(4-chlorophenyl)ethanamine
Synonyms
(S)-4-Chloro-alpha-methylbenzylamine
ClophaS
(S)-(-)-1-(4-Chlorophenyl)ethylamine
(S)-1-(4-Chlorophenyl)ethylamine
(S)-4-Chloro-α-methylbenzylamine
(S)-(-)-1-(4-氯苯基)乙胺
(S)-4-氯-α-甲基苄胺
(S)-1-(4-氯苯基)乙胺
CAS Number
4187-56-8
MDL Number
MFCD00671640
Beilstein Number
2412316
PubChem SID
162237531
24851671
PubChem CID
1550852

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1550852 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.8830049  LogD (pH = 7.4) -0.084540226 
Log P 2.119634  Molar Refractivity 43.755 cm3
Polarizability 17.394707 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)
Boiling Point
232°C expand Show data source
Flash Point
115 °C expand Show data source
115°C(239°F) expand Show data source
239 °F expand Show data source
Density
1.110 expand Show data source
1.110 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
1.5418 expand Show data source
n20/D 1.543(lit.) expand Show data source
Optical Rotation
[α]20/D -26±2°, c = 5% in ethanol expand Show data source
-31 (neat) expand Show data source
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
UN2922 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
6.1 expand Show data source
8 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
22-23-34-51/53 expand Show data source
22-23-37-38-41-43-51/53 expand Show data source
22-23-38-41-43-51/53 expand Show data source
Safety Statements
26-36/37/39-45-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H330-H314-H318-H411-H401 expand Show data source
H302-H315-H317-H318-H330-H335-H411 expand Show data source
GHS Precautionary statements
P260-P273-P280-P284-P305 + P351 + P338-P310 expand Show data source
P260-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
≥95% expand Show data source
≥95.0% expand Show data source
≥95.0% (GC) expand Show data source
ChiPros? 97%, ee 98% expand Show data source
Grade
produced by BASF expand Show data source
Optical Purity
enantiomeric excess: ≥95.0% expand Show data source
Empirical Formula (Hill Notation)
C8H10ClN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 19506 external link
Packaging
5 g in glass bottle
Sigma Aldrich - 726710 external link
Packaging
5, 25 g in glass bottle
Legal Information
ChiPros is a registered trademark of BASF SE

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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