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129295-32-5 molecular structure
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7-chloro-2,3-dihydro-1H-indol-2-one

ChemBase ID: 89935
Molecular Formular: C8H6ClNO
Molecular Mass: 167.59234
Monoisotopic Mass: 167.0137915
SMILES and InChIs

SMILES:
N1C(=O)Cc2c1c(ccc2)Cl
Canonical SMILES:
O=C1Cc2c(N1)c(Cl)ccc2
InChI:
InChI=1S/C8H6ClNO/c9-6-3-1-2-5-4-7(11)10-8(5)6/h1-3H,4H2,(H,10,11)
InChIKey:
FPDLUAACCNVSQA-UHFFFAOYSA-N

Cite this record

CBID:89935 http://www.chembase.cn/molecule-89935.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-chloro-2,3-dihydro-1H-indol-2-one
IUPAC Traditional name
7-chloro-1,3-dihydroindol-2-one
Synonyms
7-Chloro-1,3-dihydro-2H-indol-2-one
7-Chloro-2-oxindole 97%
7-Chloro-2-oxindole
7-Chloroindolin-2-one
7-氯氧化吲哚
CAS Number
129295-32-5
25369-33-9
MDL Number
MFCD06656001
PubChem SID
162076790
PubChem CID
3731010

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.635436  H Acceptors
H Donor LogD (pH = 5.5) 1.6760945 
LogD (pH = 7.4) 1.6760699  Log P 1.6760949 
Molar Refractivity 44.3897 cm3 Polarizability 16.377008 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
218-222°C expand Show data source
221-225 °C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-52/53 expand Show data source
Safety Statements
61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C8H6ClNO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 691712 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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