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446-52-6 molecular structure
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2-fluorobenzaldehyde

ChemBase ID: 96846
Molecular Formular: C7H5FO
Molecular Mass: 124.1124032
Monoisotopic Mass: 124.032443
SMILES and InChIs

SMILES:
Fc1c(cccc1)C=O
Canonical SMILES:
O=Cc1ccccc1F
InChI:
InChI=1S/C7H5FO/c8-7-4-2-1-3-6(7)5-9/h1-5H
InChIKey:
ZWDVQMVZZYIAHO-UHFFFAOYSA-N

Cite this record

CBID:96846 http://www.chembase.cn/molecule-96846.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluorobenzaldehyde
IUPAC Traditional name
2-fluor-benzaldehyd
Synonyms
2-Fluorobenzaldehyde
2-Fluorobenzaldehyde 97%
2-fluorobenzaldehyde
邻氟苯甲醛
2-氟苯甲醛
CAS Number
446-52-6
EC Number
207-171-2
MDL Number
MFCD00003302
Beilstein Number
507155
PubChem SID
24870280
162083491
24894872
PubChem CID
67970

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8284501  LogD (pH = 7.4) 1.8284501 
Log P 1.8284501  Molar Refractivity 32.8584 cm3
Polarizability 11.904734 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)
Melting Point
-44.5 °C(lit.) expand Show data source
-45°C expand Show data source
-45°C expand Show data source
Boiling Point
172-174°C expand Show data source
172-175°C expand Show data source
90-91 °C/46 mmHg(lit.) expand Show data source
Flash Point
131 °F expand Show data source
55 °C expand Show data source
55°C expand Show data source
55°C(131°F) expand Show data source
Density
1.178 expand Show data source
1.178 g/mL at 25 °C(lit.) expand Show data source
1.180 expand Show data source
Refractive Index
1.5220 expand Show data source
n20/D 1.521 expand Show data source
n20/D 1.521(lit.) expand Show data source
Storage Warning
Air Sensitive expand Show data source
Flammable/Irritant/Air Sensitive/Store under Argon expand Show data source
RTECS
CU6140000 expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1989 expand Show data source
UN1989 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
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10-22-36/37/38 expand Show data source
10-36/37/38 expand Show data source
Safety Statements
16-26-36 expand Show data source
23-26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 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
H301-H315-H319-H335-H226 expand Show data source
GHS Precautionary statements
P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A 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 1989 3/PG 3 expand Show data source
Purity
≥98.0% (GC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Impurities
~2% 2-fluorobenzoic acid expand Show data source
Linear Formula
FC6H4CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - F4807 external link
Packaging
10, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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