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870703-68-7 molecular structure
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3,6-dibromo-2-fluorobenzaldehyde

ChemBase ID: 142625
Molecular Formular: C7H3Br2FO
Molecular Mass: 281.9045232
Monoisotopic Mass: 279.85346694
SMILES and InChIs

SMILES:
c1cc(c(c(c1Br)C=O)F)Br
Canonical SMILES:
O=Cc1c(Br)ccc(c1F)Br
InChI:
InChI=1S/C7H3Br2FO/c8-5-1-2-6(9)7(10)4(5)3-11/h1-3H
InChIKey:
IWLKVQWSDXDHAW-UHFFFAOYSA-N

Cite this record

CBID:142625 http://www.chembase.cn/molecule-142625.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,6-dibromo-2-fluorobenzaldehyde
IUPAC Traditional name
3,6-dibromo-2-fluorobenzaldehyde
Synonyms
3,6-Dibromo-2-fluorobenzaldehyde
3,6-二溴-2-氟代苯甲醛
CAS Number
870703-68-7
MDL Number
MFCD08276775
PubChem SID
24883880
162236851
PubChem CID
16217925

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
652393 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217925 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3659554  LogD (pH = 7.4) 3.3659554 
Log P 3.3659554  Molar Refractivity 48.104 cm3
Polarizability 18.107567 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C7H3Br2FO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 652393 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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