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10113-37-8 molecular structure
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N-(2-chloro-6-methylphenyl)formamide

ChemBase ID: 134607
Molecular Formular: C8H8ClNO
Molecular Mass: 169.60822
Monoisotopic Mass: 169.02944156
SMILES and InChIs

SMILES:
Cc1cccc(c1NC=O)Cl
Canonical SMILES:
O=CNc1c(C)cccc1Cl
InChI:
InChI=1S/C8H8ClNO/c1-6-3-2-4-7(9)8(6)10-5-11/h2-5H,1H3,(H,10,11)
InChIKey:
LQFYPTOAUKUFRD-UHFFFAOYSA-N

Cite this record

CBID:134607 http://www.chembase.cn/molecule-134607.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-chloro-6-methylphenyl)formamide
IUPAC Traditional name
N-(2-chloro-6-methylphenyl)formamide
Synonyms
N-(2-Chloro-6-methylphenyl)formamide
N-(2-氯-6-甲基苯)甲酰胺
CAS Number
10113-37-8
MDL Number
MFCD00088588
PubChem SID
162228883
24881332
PubChem CID
244436

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
593133 external link Add to cart Please log in.
Data Source Data ID
PubChem 244436 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.553027  H Acceptors
H Donor LogD (pH = 5.5) 2.2797236 
LogD (pH = 7.4) 2.2797232  Log P 2.2797236 
Molar Refractivity 46.2765 cm3 Polarizability 17.02304 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
164-168 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C8H8ClNO expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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