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372-18-9 molecular structure
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1,3-difluorobenzene

ChemBase ID: 94954
Molecular Formular: C6H4F2
Molecular Mass: 114.0927664
Monoisotopic Mass: 114.02810657
SMILES and InChIs

SMILES:
Fc1cc(ccc1)F
Canonical SMILES:
Fc1cccc(c1)F
InChI:
InChI=1S/C6H4F2/c7-5-2-1-3-6(8)4-5/h1-4H
InChIKey:
UEMGWPRHOOEKTA-UHFFFAOYSA-N

Cite this record

CBID:94954 http://www.chembase.cn/molecule-94954.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-difluorobenzene
IUPAC Traditional name
1,3-difluorobenzene
Synonyms
1,3-Difluorobenzene 99%
1,3-Difluorobenzene
1,3-Difluoro benzene
1,3-Difluorobenzene
m-Difluorobenzene
1,3-二氟苯
CAS Number
372-18-9
EC Number
206-746-5
MDL Number
MFCD00000327
Beilstein Number
1904537
PubChem SID
24893323
162081606
PubChem CID
9741

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2586496  LogD (pH = 7.4) 2.2586496 
Log P 2.2586496  Molar Refractivity 26.4908 cm3
Polarizability 9.740316 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
-59°C expand Show data source
-59°C expand Show data source
Boiling Point
82 °C(lit.) expand Show data source
82°C expand Show data source
82-83°C expand Show data source
Flash Point
2 °C expand Show data source
2°C expand Show data source
2°C(36°F) expand Show data source
35.6 °F expand Show data source
Density
1.160 expand Show data source
1.163 expand Show data source
1.163 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4380 expand Show data source
1.439 expand Show data source
n20/D 1.438(lit.) expand Show data source
Storage Warning
Highly Flammable/Harmful expand Show data source
RTECS
CZ5652000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1993 expand Show data source
UN1993 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
11-20 expand Show data source
11-36 expand Show data source
Safety Statements
16-23-26-33 expand Show data source
7-16-29-33 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H319 expand Show data source
H225-H332 expand Show data source
GHS Precautionary statements
P210 expand Show data source
P210-P260-P243-P305+P351+P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 2 expand Show data source
Purity
≥99% expand Show data source
95+% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C6H4F2 expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich
Apollo Scientific Ltd - PC2630 external link
J.Chem.Soc., Perkin 1, 2729 (1995): a study of various lithiation conditions. Lithiation occurs at ortho-position.
Sigma Aldrich - D102008 external link
Packaging
10, 100 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Lithiation occurs at the 2-position. For a study of lithiation under various conditions, see: J. Chem. Soc., Perkin 1, 2729 (1995).
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PATENTS

PATENTS

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INTERNET

INTERNET

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