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5527-95-7 molecular structure
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4-chloro-3-fluorobenzaldehyde

ChemBase ID: 7342
Molecular Formular: C7H4ClFO
Molecular Mass: 158.5574632
Monoisotopic Mass: 157.99347065
SMILES and InChIs

SMILES:
c1c(c(cc(c1)C=O)F)Cl
Canonical SMILES:
O=Cc1ccc(c(c1)F)Cl
InChI:
InChI=1S/C7H4ClFO/c8-6-2-1-5(4-10)3-7(6)9/h1-4H
InChIKey:
AZMDWRPTDCIFRD-UHFFFAOYSA-N

Cite this record

CBID:7342 http://www.chembase.cn/molecule-7342.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-3-fluorobenzaldehyde
IUPAC Traditional name
4-chloro-3-fluorobenzaldehyde
Synonyms
3-Fluoro-4-chlorobenzaldehyde
4-Chloro-3-Fluorobenzaldehyde
4-Chloro-3-fluorobenzaldehyde
4-Chloro-3-fluorobenzaldehyde 98%
4-氯-3-氟苯甲醛
CAS Number
5527-95-7
MDL Number
MFCD00143288
PubChem SID
24878205
160970649
PubChem CID
2724985

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4324949  LogD (pH = 7.4) 2.4324949 
Log P 2.4324949  Molar Refractivity 37.6632 cm3
Polarizability 13.877968 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)
Apperance
Solid expand Show data source
Melting Point
46-48°C expand Show data source
46-49 °C(lit.) expand Show data source
46-49°C expand Show data source
Flash Point
204.8 °F expand Show data source
96 °C expand Show data source
96.7°C expand Show data source
96°C(206°F) expand Show data source
Hydrophobicity(logP)
2.517 expand Show data source
Storage Warning
Air Sensitive expand Show data source
Harmful/Irritant/Air Sensitive/Store under Argon expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
ClC6H3(F)CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 537241 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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