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76903-88-3 molecular structure
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3,4-difluorobenzoyl chloride

ChemBase ID: 9096
Molecular Formular: C7H3ClF2O
Molecular Mass: 176.5479264
Monoisotopic Mass: 175.98404884
SMILES and InChIs

SMILES:
Fc1c(F)ccc(c1)C(=O)Cl
Canonical SMILES:
ClC(=O)c1ccc(c(c1)F)F
InChI:
InChI=1S/C7H3ClF2O/c8-7(11)4-1-2-5(9)6(10)3-4/h1-3H
InChIKey:
RPQWXGVZELKOEU-UHFFFAOYSA-N

Cite this record

CBID:9096 http://www.chembase.cn/molecule-9096.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-difluorobenzoyl chloride
IUPAC Traditional name
3,4-difluorobenzoyl chloride
Synonyms
3,4-Difluorobenzoyl chloride 98%
3,4-Difluorobenzoyl chloride
3,4-Difluorobenzoyl chloride
3,4-二氟苯甲酰氯
CAS Number
76903-88-3
EC Number
278-570-7
MDL Number
MFCD00009930
Beilstein Number
4177619
PubChem SID
24857450
160972403
PubChem CID
2724519

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4495623  LogD (pH = 7.4) 2.4495623 
Log P 2.4495623  Molar Refractivity 37.6055 cm3
Polarizability 13.681798 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
185-186°C expand Show data source
185-186°C expand Show data source
186°C expand Show data source
Flash Point
172.4 °F expand Show data source
78 °C expand Show data source
78°C expand Show data source
78°C(172°F) expand Show data source
Density
1.402 expand Show data source
1.403 expand Show data source
1.403 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.511 expand Show data source
1.5110 expand Show data source
1.5114 expand Show data source
n20/D 1.5114(lit.) expand Show data source
Storage Warning
Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon expand Show data source
LACHRYMATOR, CORROSIVE 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
23-26-36/37/39-45 expand Show data source
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-H227 expand Show data source
GHS Precautionary statements
P210-P260-P303+P361+P353-P305+P351+P338-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
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
F2C6H3COCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 290246 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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