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40306-24-9 molecular structure
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(4-chloro-3-nitrophenyl)(4-methylphenyl)methanone

ChemBase ID: 145598
Molecular Formular: C14H10ClNO3
Molecular Mass: 275.6871
Monoisotopic Mass: 275.03492087
SMILES and InChIs

SMILES:
Cc1ccc(cc1)C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
Canonical SMILES:
Cc1ccc(cc1)C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
InChI:
InChI=1S/C14H10ClNO3/c1-9-2-4-10(5-3-9)14(17)11-6-7-12(15)13(8-11)16(18)19/h2-8H,1H3
InChIKey:
ZRCRGBZPAADXJT-UHFFFAOYSA-N

Cite this record

CBID:145598 http://www.chembase.cn/molecule-145598.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-chloro-3-nitrophenyl)(4-methylphenyl)methanone
IUPAC Traditional name
(4-chloro-3-nitrophenyl)(4-methylphenyl)methanone
Synonyms
4-Chloro-4′-methyl-3-nitrobenzophenone
4-氯-4′-甲基-3-硝基二苯甲酮
CAS Number
40306-24-9
MDL Number
MFCD02660691
PubChem SID
24878021
162239803
PubChem CID
838862

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
534188 external link Add to cart Please log in.
Data Source Data ID
PubChem 838862 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.490049  LogD (pH = 7.4) 4.490049 
Log P 4.490049  Molar Refractivity 73.8042 cm3
Polarizability 27.524853 Å3 Polar Surface Area 62.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
117-121 °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
Linear Formula
CH3C6H4COC6H3(Cl)NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 534188 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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