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100-81-2 molecular structure
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(3-methylphenyl)methanamine

ChemBase ID: 34692
Molecular Formular: C8H11N
Molecular Mass: 121.17964
Monoisotopic Mass: 121.08914936
SMILES and InChIs

SMILES:
c1c(CN)cccc1C
Canonical SMILES:
NCc1cccc(c1)C
InChI:
InChI=1S/C8H11N/c1-7-3-2-4-8(5-7)6-9/h2-5H,6,9H2,1H3
InChIKey:
RGXUCUWVGKLACF-UHFFFAOYSA-N

Cite this record

CBID:34692 http://www.chembase.cn/molecule-34692.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-methylphenyl)methanamine
IUPAC Traditional name
benzenemethanamine, 3-methyl-
Synonyms
1-(3-Methylphenyl)methanamine
3-Methylbenzylamine 97%
3-Methylbenzylamine
3-Methylbenzyl amine
m-Xylylamine
m-Tolylmethanamine
间甲基苄胺
3-甲基苄胺
CAS Number
100-81-2
EC Number
202-890-8
MDL Number
MFCD00008118
Beilstein Number
507474
PubChem SID
160997999
24847745
PubChem CID
66015

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.3806617  LogD (pH = 7.4) -0.48547444 
Log P 1.6124357  Molar Refractivity 39.5726 cm3
Polarizability 15.514689 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
202-205 °C(lit.) expand Show data source
203-205°C expand Show data source
203-205°C expand Show data source
Flash Point
177.8 °F expand Show data source
80°C(176°F) expand Show data source
81 °C expand Show data source
Density
0.960 expand Show data source
0.966 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5360 expand Show data source
n20/D 1.536(lit.) expand Show data source
Hydrophobicity(logP)
1.593 expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
2735 expand Show data source
UN2735 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
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-27-36/37/39-45 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
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
H314-H318-H227 expand Show data source
GHS Precautionary statements
P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, 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
95+% expand Show data source
98% expand Show data source
Linear Formula
CH3C6H4CH2NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 126829 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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