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61424-26-8 molecular structure
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3-benzylaniline

ChemBase ID: 8752
Molecular Formular: C13H13N
Molecular Mass: 183.24902
Monoisotopic Mass: 183.10479942
SMILES and InChIs

SMILES:
c1cc(cc(c1)N)Cc1ccccc1
Canonical SMILES:
Nc1cccc(c1)Cc1ccccc1
InChI:
InChI=1S/C13H13N/c14-13-8-4-7-12(10-13)9-11-5-2-1-3-6-11/h1-8,10H,9,14H2
InChIKey:
GZYMMTQDXHJALZ-UHFFFAOYSA-N

Cite this record

CBID:8752 http://www.chembase.cn/molecule-8752.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-benzylaniline
IUPAC Traditional name
3-benzylaniline
Synonyms
3-Benzylaniline
3-Benzylaniline
3-苄基苯胺
3-苯甲基苯胺
CAS Number
61424-26-8
EC Number
000-000-0
MDL Number
MFCD01310782
Beilstein Number
2803261
PubChem SID
160972059
24879857
PubChem CID
308869

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1869626  LogD (pH = 7.4) 3.2354589 
Log P 3.2361138  Molar Refractivity 60.4956 cm3
Polarizability 22.905815 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)
Melting Point
48-52 °C(lit.) expand Show data source
48-52°C expand Show data source
Boiling Point
126°C/2mm expand Show data source
126°C/2mm expand Show data source
Flash Point
111.2 °F expand Show data source
44 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1325 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
4.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
16-26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H228-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, 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 1325 4.1/PG 3 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
C6H5CH2C6H4NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 560243 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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