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97402-82-9 molecular structure
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4-butyl-N-[(4-methoxyphenyl)methylidene]aniline

ChemBase ID: 128221
Molecular Formular: C18H21NO
Molecular Mass: 267.36544
Monoisotopic Mass: 267.1623143
SMILES and InChIs

SMILES:
CCCCc1ccc(cc1)/N=C/c1ccc(cc1)OC
Canonical SMILES:
CCCCc1ccc(cc1)/N=C/c1ccc(cc1)OC
InChI:
InChI=1S/C18H21NO/c1-3-4-5-15-6-10-17(11-7-15)19-14-16-8-12-18(20-2)13-9-16/h6-14H,3-5H2,1-2H3
InChIKey:
FEIWNULTQYHCDN-UHFFFAOYSA-N

Cite this record

CBID:128221 http://www.chembase.cn/molecule-128221.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-butyl-N-[(4-methoxyphenyl)methylidene]aniline
IUPAC Traditional name
MBBA
Synonyms
MBBA
N-(4-Methoxybenzylidene)-4-butylaniline
MBBA
N-(4-甲氧基苯亚甲基)-4-丁基苯胺
CAS Number
97402-82-9
26227-73-6
EC Number
247-527-4
MDL Number
MFCD00009464
PubChem SID
162222530
24849725
PubChem CID
33363
Chemspider ID
30817
Wikipedia Title
MBBA

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
158224 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.5355997  LogD (pH = 7.4) 5.536946 
Log P 5.536963  Molar Refractivity 86.695 cm3
Polarizability 32.315544 Å3 Polar Surface Area 21.59 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.027 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5496(lit.) expand Show data source
RTECS
BW9550000 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
26-37/39 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
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)3C6H4N=CHC6H4OCH3 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 158224 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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