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3230-51-1 molecular structure
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4-[N-(4-methylphenyl)carboximidoyl]phenol

ChemBase ID: 151945
Molecular Formular: C14H13NO
Molecular Mass: 211.25912
Monoisotopic Mass: 211.09971404
SMILES and InChIs

SMILES:
Cc1ccc(cc1)/N=C/c1ccc(cc1)O
Canonical SMILES:
Cc1ccc(cc1)/N=C/c1ccc(cc1)O
InChI:
InChI=1S/C14H13NO/c1-11-2-6-13(7-3-11)15-10-12-4-8-14(16)9-5-12/h2-10,16H,1H3
InChIKey:
LXUWDLKAQOFUGU-UHFFFAOYSA-N

Cite this record

CBID:151945 http://www.chembase.cn/molecule-151945.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[N-(4-methylphenyl)carboximidoyl]phenol
IUPAC Traditional name
4-[N-(4-methylphenyl)carboximidoyl]phenol
Synonyms
N-(4-Hydroxybenzylidene)-p-toluidine
α-(4-Tolylimino)-p-cresol
N-(4-羟基亚苄基)对甲苯胺
α-(4-甲苯基亚氨基)对甲酚
CAS Number
3230-51-1
MDL Number
MFCD00029735
PubChem SID
24880068
162246091
PubChem CID
5375995

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
563005 external link Add to cart Please log in.
Data Source Data ID
PubChem 5375995 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.180918  H Acceptors
H Donor LogD (pH = 5.5) 4.0557213 
LogD (pH = 7.4) 4.0502543  Log P 4.057363 
Molar Refractivity 68.4097 cm3 Polarizability 24.855755 Å3
Polar Surface Area 32.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
218-222 °C(lit.) 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
96% expand Show data source
Linear Formula
CH3C6H4N=CHC6H4OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 563005 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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