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39905-45-8 molecular structure
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4-(octyloxy)aniline

ChemBase ID: 151346
Molecular Formular: C14H23NO
Molecular Mass: 221.33852
Monoisotopic Mass: 221.17796436
SMILES and InChIs

SMILES:
CCCCCCCCOc1ccc(cc1)N
Canonical SMILES:
CCCCCCCCOc1ccc(cc1)N
InChI:
InChI=1S/C14H23NO/c1-2-3-4-5-6-7-12-16-14-10-8-13(15)9-11-14/h8-11H,2-7,12,15H2,1H3
InChIKey:
ACYGZCHBIGKPGR-UHFFFAOYSA-N

Cite this record

CBID:151346 http://www.chembase.cn/molecule-151346.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(octyloxy)aniline
IUPAC Traditional name
4-(octyloxy)aniline
Synonyms
4-(Octyloxy)aniline
4-(辛氧基)苯胺
CAS Number
39905-45-8
MDL Number
MFCD00025333
PubChem SID
162245500
24873747
PubChem CID
123490

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
514217 external link Add to cart Please log in.
Data Source Data ID
PubChem 123490 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9441433  LogD (pH = 7.4) 4.0866613 
Log P 4.0888224  Molar Refractivity 69.4992 cm3
Polarizability 26.901812 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
35-39 °C(lit.) expand Show data source
Boiling Point
336 °C(lit.) expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
European Hazard Symbols
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
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Linear Formula
CH3(CH2)7OC6H4NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 514217 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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