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452-66-4 molecular structure
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4-chloro-1-fluoro-2-methylbenzene

ChemBase ID: 7177
Molecular Formular: C7H6ClF
Molecular Mass: 144.5739432
Monoisotopic Mass: 144.01420609
SMILES and InChIs

SMILES:
c1(ccc(c(c1)C)F)Cl
Canonical SMILES:
Clc1ccc(c(c1)C)F
InChI:
InChI=1S/C7H6ClF/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
InChIKey:
JOXXHDGUTVUBDL-UHFFFAOYSA-N

Cite this record

CBID:7177 http://www.chembase.cn/molecule-7177.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-1-fluoro-2-methylbenzene
IUPAC Traditional name
4-chloro-1-fluoro-2-methylbenzene
Synonyms
5-Chloro-2-fluorotoluene
5-Chloro-2-fluorotoluene
4-Chloro-1-fluoro-2-methylbenzene
5-Chloro-2-fluorotoluene 99%
4-Chloro-1-fluoro-2-methylbenzene
5-氯-2-氟甲苯
CAS Number
452-66-4
EC Number
207-204-0
MDL Number
MFCD00018504
Beilstein Number
1931799
PubChem SID
24867565
160970484
PubChem CID
2725113

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.233414  LogD (pH = 7.4) 3.233414 
Log P 3.233414  Molar Refractivity 36.1204 cm3
Polarizability 13.6460085 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
156°C expand Show data source
157-159 °C/752 mmHg(lit.) expand Show data source
157-159°C expand Show data source
Flash Point
120.2 °F expand Show data source
48°C(118°F) expand Show data source
49 °C expand Show data source
49°C expand Show data source
Density
1.188 expand Show data source
1.188 g/mL at 25 °C(lit.) expand Show data source
1.19 expand Show data source
Refractive Index
1.5 expand Show data source
1.5000 expand Show data source
n20/D 1.4995(lit.) expand Show data source
Storage Warning
FLAMMABLE expand Show data source
Flammable/Irritant expand Show data source
European Hazard Symbols
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
3 expand Show data source
III expand Show data source
Risk Statements
10-36/37/38 expand Show data source
Safety Statements
16-26-36/37/39 expand Show data source
23-26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280G-P305+P351+P338 expand Show data source
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 3 expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3C6H3(Cl)F expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05203227 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 440094 external link
Packaging
5, 25 mL in glass bottle
Application
Employed in the syntheses of potent and long-lasting calcium agonists,1 and topically active carbonic anhydrase inhibitors.2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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