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14545-23-4 molecular structure
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(2H5)aniline

ChemBase ID: 145886
Molecular Formular: C6H7N
Molecular Mass: 93.12648
Monoisotopic Mass: 93.05784923
SMILES and InChIs

SMILES:
c1ccc(cc1)N
Canonical SMILES:
Nc1ccccc1
InChI:
InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
InChIKey:
PAYRUJLWNCNPSJ-UHFFFAOYSA-N

Cite this record

CBID:145886 http://www.chembase.cn/molecule-145886.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H5)aniline
IUPAC Traditional name
(2H5)aniline
Synonyms
Aniline-d7
苯胺-d7
CAS Number
14545-23-4
EC Number
238-580-4
MDL Number
MFCD00084117
PubChem SID
162240086
24850524
PubChem CID
2733418

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
175706 external link Add to cart Please log in.
Data Source Data ID
PubChem 2733418 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0882844  LogD (pH = 7.4) 1.143567 
Log P 1.1443199  Molar Refractivity 30.7584 cm3
Polarizability 11.5205145 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
-6 °C(lit.) expand Show data source
Boiling Point
184 °C(lit.) expand Show data source
Flash Point
158 °F expand Show data source
70 °C expand Show data source
Density
1.098 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.5824(lit.) expand Show data source
Mass Shift
M+7 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
1547 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
23/24/25-40-41-43-48/23/24/25-50-68 expand Show data source
Safety Statements
26-27-36/37/39-45-46-61-63 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H317-H318-H331-H341-H351-H372-H400 expand Show data source
GHS Precautionary statements
P261-P273-P280-P301 + P310-P305 + P351 + P338-P311 expand Show data source
RID/ADR
UN 1547 6.1/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 100.03 by atom % calculation expand Show data source
Linear Formula
C6D5ND2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 175706 external link
Packaging
1, 5 g in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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