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104-86-9 molecular structure
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(4-chlorophenyl)methanamine

ChemBase ID: 74476
Molecular Formular: C7H8ClN
Molecular Mass: 141.59812
Monoisotopic Mass: 141.03452694
SMILES and InChIs

SMILES:
Clc1ccc(cc1)CN
Canonical SMILES:
NCc1ccc(cc1)Cl
InChI:
InChI=1S/C7H8ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2
InChIKey:
YMVFJGSXZNNUDW-UHFFFAOYSA-N

Cite this record

CBID:74476 http://www.chembase.cn/molecule-74476.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-chlorophenyl)methanamine
IUPAC Traditional name
(4-chlorophenyl)methanamine
Synonyms
4-Chlorobenzylamine
p-CHLOROBENZYLAMINE
4-Chlorobenzylamine
p-Chlorobenzyl amine
(4-chlorophenyl)methanamine
对氯苄胺
4-氯苄胺
CAS Number
104-86-9
EC Number
203-245-3
MDL Number
MFCD00008121
Beilstein Number
507949
PubChem SID
24892522
162039395
PubChem CID
66036

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.2796582  LogD (pH = 7.4) -0.30117434 
Log P 1.703059  Molar Refractivity 39.3362 cm3
Polarizability 15.551621 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
215 °C(lit.) expand Show data source
229°C expand Show data source
229°C expand Show data source
Flash Point
194 °F expand Show data source
90 °C expand Show data source
90°C expand Show data source
90°C(194°F) expand Show data source
Density
1.160 expand Show data source
1.164 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.559 expand Show data source
1.5590 expand Show data source
n20/D 1.558 expand Show data source
n20/D 1.558(lit.) expand Show data source
Storage Warning
Air Sensitive expand Show data source
Corrosive/Air Sensitive/Store under Argon expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN2735 expand Show data source
MSDS Link
Download expand Show data source
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
III expand Show data source
Risk Statements
34 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H314-H318-H227 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280-P305+P351+P338-P309-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
Purity
≥90% (GC) expand Show data source
95% expand Show data source
97% expand Show data source
97+% expand Show data source
98% expand Show data source
Grade
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
ClC6H4CH2NH2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05203800 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - C27409 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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