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625-98-9 molecular structure
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1-chloro-3-fluorobenzene

ChemBase ID: 7345
Molecular Formular: C6H4ClF
Molecular Mass: 130.5473632
Monoisotopic Mass: 129.99855603
SMILES and InChIs

SMILES:
c1(F)cc(Cl)ccc1
Canonical SMILES:
Fc1cccc(c1)Cl
InChI:
InChI=1S/C6H4ClF/c7-5-2-1-3-6(8)4-5/h1-4H
InChIKey:
VZHJIJZEOCBKRA-UHFFFAOYSA-N

Cite this record

CBID:7345 http://www.chembase.cn/molecule-7345.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-3-fluorobenzene
IUPAC Traditional name
1-chloro-3-fluorobenzene
Synonyms
1-Chloro-3-fluorobenzene
M-CHLOROFLUOROBENZENE
3-Chlorofluorobenzene
1-Chloro-3-fluorobenzene
1-Chloro-3-fluorobenzene
3-Fluorochlorobenzene 99%
1-氯-3-氟苯
CAS Number
625-98-9
EC Number
210-919-0
MDL Number
MFCD00000569
Beilstein Number
2039303
PubChem SID
160970652
24849975
PubChem CID
223087

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7199924  LogD (pH = 7.4) 2.7199924 
Log P 2.7199924  Molar Refractivity 31.0792 cm3
Polarizability 11.900165 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)
Boiling Point
126-128 °C(lit.) expand Show data source
126-128°C expand Show data source
126-128°C expand Show data source
Flash Point
18°C expand Show data source
20 °C expand Show data source
20°C(68°F) expand Show data source
68 °F expand Show data source
Density
1.219 expand Show data source
1.219 g/mL at 25 °C(lit.) expand Show data source
1.224 expand Show data source
Refractive Index
1.494 expand Show data source
1.4940 expand Show data source
n20/D 1.494(lit.) expand Show data source
Storage Warning
Highly Flammable/Irritant expand Show data source
IRRITANT, FLAMMABLE expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1993 expand Show data source
UN1993 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 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
11-20-36/37/38 expand Show data source
11-36/37/38 expand Show data source
Safety Statements
16-26-29-36/37 expand Show data source
16-26-33 expand Show data source
TSCA Listed
true expand Show data source
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-H315-H319-H335 expand Show data source
H225-H332-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P210-P261-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
Certificate of Analysis
Download expand Show data source
Linear Formula
ClC6H4F expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05213171 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 162299 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Can be lithiated with n-BuLi at the 2-position. Reaction of the metallated species with CO2 gives 2-chloro-6-fluorobenzoic acid in 93% yield: Tetrahedron Lett., 37, 6551 (1996).
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PATENTS

PATENTS

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INTERNET

INTERNET

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