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452-76-6 molecular structure
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452-76-6 molecular structure
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2,4-difluoro-1-methylbenzene

ChemBase ID: 9399
Molecular Formular: C7H6F2
Molecular Mass: 128.1193464
Monoisotopic Mass: 128.04375663
SMILES and InChIs

SMILES:
 c1c(cc(c(c1)C)F)F
Canonical SMILES:
 Fc1ccc(c(c1)F)C
InChI:
 InChI=1S/C7H6F2/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3
InChIKey:
 MPXDAIBTYWGBSL-UHFFFAOYSA-N

Cite this record

CBID:9399 http://www.chembase.cn/molecule-9399.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-difluoro-1-methylbenzene
IUPAC Traditional name
2,4-difluoro-1-methylbenzene
Synonyms
2,4-Difluoro-1-methylbenzene
2,4-Difluorotoluene 99%
2,4-Difluorotoluene
2,4-Difluorotoluene
2,4-difluoro-1-methylbenzene
2,4-二氟甲苯
CAS Number
452-76-6
EC Number
207-211-9
MDL Number
MFCD00000332
Beilstein Number
1931681
PubChem SID
24848122
160972706
PubChem CID
67983

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich 133892 external link Add to cart
MP Biomedicals 05220810 external link Add to cart
Alfa Aesar A11667 external link Add to cart
Matrix Scientific 005630 external link Add to cart
Apollo Scientific PC2930 external link Add to cart
PubChem 67983 external link
Chemik CHB54974 external link Add to cart
Enamine EN300-95446 external link Add to cart
Bide Pharmatech BD33690
Data Source Data ID Price
Sigma Aldrich
133892 external link Add to cart Please log in.
MP Biomedicals
05220810 external link Add to cart Please log in.
Alfa Aesar
A11667 external link Add to cart Please log in.
Matrix Scientific
005630 external link Add to cart Please log in.
Apollo Scientific
PC2930 external link Add to cart Please log in.
Chemik
CHB54974 external link Add to cart Please log in.
Enamine
EN300-95446 external link Add to cart Please log in.
Bide Pharmatech
BD33690 Please log in.
Data Source Data ID
PubChem 67983 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 0  H Donor 0 
LogD (pH = 5.5) 2.7720711  LogD (pH = 7.4) 2.7720711 
Log P 2.7720711  Molar Refractivity 31.532 cm3
Polarizability 11.482595 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 0  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
113-117 °C(lit.) expand Show data source
113-117°C expand Show data source
114-115°C expand Show data source
114-115°C expand Show data source
Flash Point
15 °C expand Show data source
15°C expand Show data source
15°C(59°F) expand Show data source
59 °F expand Show data source
Density
1.12 expand Show data source
1.12 g/mL at 25 °C(lit.) expand Show data source
1.120 expand Show data source
1.121 expand Show data source
Refractive Index
1.4490 expand Show data source
n20/D 1.449(lit.) expand Show data source
Hydrophobicity(logP)
2.927 expand Show data source
Storage Warning
FLAMMABLE expand Show data source
Highly Flammable/Irritant/Keep Cold expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1993 expand Show data source
UN2388 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 expand Show data source
11-36/37/38 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
16-26-29-33-37 expand Show data source
16-29-33 expand Show data source
S:20-25-26-37/39 expand Show data source
TSCA Listed
false expand Show data source
否 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 expand Show data source
H225-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210 expand Show data source
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A 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
95% expand Show data source
98% expand Show data source
98+% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3C6H3F2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05220810 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 133892 external link
Packaging
5 g in ampule

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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