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10485-09-3 molecular structure
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2-bromo-1H-indene

ChemBase ID: 69860
Molecular Formular: C9H7Br
Molecular Mass: 195.05588
Monoisotopic Mass: 193.97311222
SMILES and InChIs

SMILES:
C1C(=Cc2ccccc12)Br
Canonical SMILES:
BrC1=Cc2c(C1)cccc2
InChI:
InChI=1S/C9H7Br/c10-9-5-7-3-1-2-4-8(7)6-9/h1-5H,6H2
InChIKey:
CCUYEVNCRQDQRF-UHFFFAOYSA-N

Cite this record

CBID:69860 http://www.chembase.cn/molecule-69860.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1H-indene
IUPAC Traditional name
2-bromo-1H-indene
Synonyms
2-Bromoindene
2-Bromo-1H-indene
2-Bromoindene
2-溴化茚
CAS Number
10485-09-3
MDL Number
MFCD06797863
PubChem SID
162035585
PubChem CID
575586

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.467087  H Acceptors
H Donor LogD (pH = 5.5) 2.9472733 
LogD (pH = 7.4) 2.9472733  Log P 2.9472733 
Molar Refractivity 47.744 cm3 Polarizability 17.58059 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
35 - 37°C expand Show data source
35-37°C expand Show data source
35-38°C expand Show data source
Boiling Point
127°C/23.3mm expand Show data source
Hydrophobicity(logP)
3.314 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
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-P501A expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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