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13078-80-3 molecular structure
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2-(2-chlorophenyl)ethan-1-amine

ChemBase ID: 9429
Molecular Formular: C8H10ClN
Molecular Mass: 155.6247
Monoisotopic Mass: 155.05017701
SMILES and InChIs

SMILES:
c1(c(cccc1)CCN)Cl
Canonical SMILES:
NCCc1ccccc1Cl
InChI:
InChI=1S/C8H10ClN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5-6,10H2
InChIKey:
RZBOMSOHMOVUES-UHFFFAOYSA-N

Cite this record

CBID:9429 http://www.chembase.cn/molecule-9429.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-chlorophenyl)ethan-1-amine
IUPAC Traditional name
2-(2-chlorophenyl)ethanamine
Synonyms
2'-Chlorophenethylamine
2-(2-chlorophenyl)ethan-1-amine
2-(2-Chlorophenyl)ethanamine
2-Chlorophenethylamine
2-(2-Chlorophenyl)ethylamine
2-氯苯乙胺
2-(2-氯苯基)乙胺
CAS Number
13078-80-3
EC Number
235-982-1
MDL Number
MFCD00008185
PubChem SID
24854634
160972736
PubChem CID
83117

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0129683  LogD (pH = 7.4) -0.23880942 
Log P 1.9917201  Molar Refractivity 44.0912 cm3
Polarizability 17.320726 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
120 °C/15 mmHg(lit.) expand Show data source
120°C/15mm expand Show data source
Flash Point
109 °C expand Show data source
228.2 °F expand Show data source
Density
1.106 g/mL at 25 °C(lit.) expand Show data source
1.11 expand Show data source
Refractive Index
n20/D 1.551(lit.) expand Show data source
Hydrophobicity(logP)
2.146 expand Show data source
Storage Warning
IRRITANT, IRRITANT-HARMFUL expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
2735 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2735 8/PG 3 expand Show data source
Purity
95% expand Show data source
96% expand Show data source
Linear Formula
ClC6H4CH2CH2NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 243736 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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