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349089-38-9 molecular structure
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N-(4-chloro-2-methylphenyl)-4-(hydroxymethyl)benzamide

ChemBase ID: 300445
Molecular Formular: C15H14ClNO2
Molecular Mass: 275.73016
Monoisotopic Mass: 275.07130637
SMILES and InChIs

SMILES:
Cc1cc(ccc1NC(=O)c1ccc(cc1)CO)Cl
Canonical SMILES:
OCc1ccc(cc1)C(=O)Nc1ccc(cc1C)Cl
InChI:
InChI=1S/C15H14ClNO2/c1-10-8-13(16)6-7-14(10)17-15(19)12-4-2-11(9-18)3-5-12/h2-8,18H,9H2,1H3,(H,17,19)
InChIKey:
VYJLKJPUNUZEHD-UHFFFAOYSA-N

Cite this record

CBID:300445 http://www.chembase.cn/molecule-300445.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-chloro-2-methylphenyl)-4-(hydroxymethyl)benzamide
IUPAC Traditional name
N-(4-chloro-2-methylphenyl)-4-(hydroxymethyl)benzamide
Synonyms
N-(4-Chloro-2-methylphenyl)-4-methoxybenzamide
CAS Number
349089-38-9
MDL Number
MFCD00783647

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.848172  H Acceptors
H Donor LogD (pH = 5.5) 3.415247 
LogD (pH = 7.4) 3.4152467  Log P 3.415247 
Molar Refractivity 78.2534 cm3 Polarizability 29.017082 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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