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455-84-5 molecular structure
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4-fluoro-3-methylbenzoyl chloride

ChemBase ID: 7371
Molecular Formular: C8H6ClFO
Molecular Mass: 172.5840432
Monoisotopic Mass: 172.00912071
SMILES and InChIs

SMILES:
c1c(c(cc(c1)C(=O)Cl)C)F
Canonical SMILES:
ClC(=O)c1ccc(c(c1)C)F
InChI:
InChI=1S/C8H6ClFO/c1-5-4-6(8(9)11)2-3-7(5)10/h2-4H,1H3
InChIKey:
FMFLKTDRPXYUGP-UHFFFAOYSA-N

Cite this record

CBID:7371 http://www.chembase.cn/molecule-7371.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-fluoro-3-methylbenzoyl chloride
IUPAC Traditional name
4-fluoro-3-methylbenzoyl chloride
Synonyms
5-(Chlorocarbonyl)-2-fluorotoluene
4-Fluoro-3-methylbenzoyl chloride 98%
4-Fluoro-m-toluoyl chloride
4-Fluoro-3-methylbenzoyl chloride
4-Fluoro-3-methylbenzoyl chloride
4-氟-3-甲基苯甲酰氯
CAS Number
455-84-5
EC Number
000-000-0
MDL Number
MFCD01631426
Beilstein Number
1936532
PubChem SID
24881550
160970678
PubChem CID
2774589

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8202817  LogD (pH = 7.4) 2.8202817 
Log P 2.8202817  Molar Refractivity 42.4303 cm3
Polarizability 15.581654 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
110-115°C/20mm expand Show data source
110-115°C/20mm expand Show data source
129-133 °C/17 mmHg(lit.) expand Show data source
129-133°C/17mm expand Show data source
Flash Point
208.4 °F expand Show data source
98 °C expand Show data source
98°C(208°F) expand Show data source
Density
1.215 g/mL at 25 °C(lit.) expand Show data source
1.22 expand Show data source
Refractive Index
1.5313 expand Show data source
n20/D 1.5320(lit.) expand Show data source
Storage Warning
CORROSIVE expand Show data source
Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon/Keep Cold expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3265 expand Show data source
UN3265 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3265 8/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
Linear Formula
FC6H3(CH3)COCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 595004 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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