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4403-71-8 molecular structure
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4-(aminomethyl)aniline

ChemBase ID: 75836
Molecular Formular: C7H10N2
Molecular Mass: 122.1677
Monoisotopic Mass: 122.08439833
SMILES and InChIs

SMILES:
Nc1ccc(cc1)CN
Canonical SMILES:
NCc1ccc(cc1)N
InChI:
InChI=1S/C7H10N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,5,8-9H2
InChIKey:
BFWYZZPDZZGSLJ-UHFFFAOYSA-N

Cite this record

CBID:75836 http://www.chembase.cn/molecule-75836.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(aminomethyl)aniline
IUPAC Traditional name
4-(aminomethyl)aniline
Synonyms
4-Aminobenzylamine
4-Aminobenzylamine
(4-Aminophenyl)methylamine
4-(Aminomethyl)aniline 99%
4-(aminomethyl)aniline
4-氨基苄胺
CAS Number
4403-71-8
MDL Number
MFCD00075513
PubChem SID
162040754
24862908
PubChem CID
427814

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 427814 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.751471  LogD (pH = 7.4) -1.9043449 
Log P 0.2700883  Molar Refractivity 39.2318 cm3
Polarizability 14.856571 Å3 Polar Surface Area 52.04 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
37 °C expand Show data source
37°C expand Show data source
Boiling Point
101 °C/0.05 mmHg(lit.) expand Show data source
101°C/0.05mm expand Show data source
Flash Point
113 °C expand Show data source
113°C expand Show data source
235.4 °F expand Show data source
Density
1.078 expand Show data source
1.078 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.6100 expand Show data source
n20/D 1.61(lit.) expand Show data source
Storage Warning
Corrosive/Harmful/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3259 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-28-36/37/39-45 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, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3259 8/PG 2 expand Show data source
Purity
99% expand Show data source
Linear Formula
H2NC6H4CH2NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 368466 external link
Packaging
10 g in glass bottle
50 g in Sure/Seal™

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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