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902090-93-1 molecular structure
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N-(4-bromo-2-chlorophenyl)-4-(hydroxymethyl)benzamide

ChemBase ID: 300952
Molecular Formular: C14H11BrClNO2
Molecular Mass: 340.59964
Monoisotopic Mass: 338.96616828
SMILES and InChIs

SMILES:
c1cc(ccc1CO)C(=O)Nc1ccc(cc1Cl)Br
Canonical SMILES:
OCc1ccc(cc1)C(=O)Nc1ccc(cc1Cl)Br
InChI:
InChI=1S/C14H11BrClNO2/c15-11-5-6-13(12(16)7-11)17-14(19)10-3-1-9(8-18)2-4-10/h1-7,18H,8H2,(H,17,19)
InChIKey:
YWAJQLCUNNCWNG-UHFFFAOYSA-N

Cite this record

CBID:300952 http://www.chembase.cn/molecule-300952.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-bromo-2-chlorophenyl)-4-(hydroxymethyl)benzamide
IUPAC Traditional name
N-(4-bromo-2-chlorophenyl)-4-(hydroxymethyl)benzamide
Synonyms
N-(4-Bromo-2-chlorophenyl)-4-methoxybenzamide
CAS Number
902090-93-1
MDL Number
MFCD04805161

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.90826  H Acceptors
H Donor LogD (pH = 5.5) 3.6705782 
LogD (pH = 7.4) 3.6705768  Log P 3.6705782 
Molar Refractivity 80.835 cm3 Polarizability 30.105604 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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