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37529-27-4 molecular structure
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4-heptylaniline

ChemBase ID: 79588
Molecular Formular: C13H21N
Molecular Mass: 191.31254
Monoisotopic Mass: 191.16739968
SMILES and InChIs

SMILES:
Nc1ccc(cc1)CCCCCCC
Canonical SMILES:
CCCCCCCc1ccc(cc1)N
InChI:
InChI=1S/C13H21N/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11H,2-7,14H2,1H3
InChIKey:
BNEWZYZRLNNWNR-UHFFFAOYSA-N

Cite this record

CBID:79588 http://www.chembase.cn/molecule-79588.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-heptylaniline
IUPAC Traditional name
4-heptylaniline
Synonyms
4-n-Heptylaniline
4-heptylaniline
4-Heptylaniline
4-正庚基苯胺
4-庚基苯胺
CAS Number
37529-27-4
MDL Number
MFCD00007928
PubChem SID
24858403
162044351
PubChem CID
142169

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 142169 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2428055  LogD (pH = 7.4) 4.324012 
Log P 4.3251534  Molar Refractivity 63.4056 cm3
Polarizability 24.34343 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
159 °C/18 mmHg(lit.) expand Show data source
159°C/18mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
0.91 expand Show data source
0.91 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.52 expand Show data source
n20/D 1.52(lit.) expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280-P301+P310-P305+P351+P338-P302+P352-P405-P501A 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
98% expand Show data source
Linear Formula
CH3(CH2)6C6H4NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 305073 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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