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104-88-1 molecular structure
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4-chlorobenzaldehyde

ChemBase ID: 75842
Molecular Formular: C7H5ClO
Molecular Mass: 140.567
Monoisotopic Mass: 140.00289246
SMILES and InChIs

SMILES:
O=Cc1ccc(cc1)Cl
Canonical SMILES:
O=Cc1ccc(cc1)Cl
InChI:
InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H
InChIKey:
AVPYQKSLYISFPO-UHFFFAOYSA-N

Cite this record

CBID:75842 http://www.chembase.cn/molecule-75842.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chlorobenzaldehyde
IUPAC Traditional name
4-chlorobenzaldehyde
Synonyms
p-Chlorobenzaldehyde
4-Chlorobenzaldehyde
4-Chlorobenzaldehyde
4-氯苯甲醛
CAS Number
104-88-1
EC Number
203-247-4
MDL Number
MFCD00003379
Beilstein Number
385858
PubChem SID
162040760
24854064
24847077
PubChem CID
7726

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2897928  LogD (pH = 7.4) 2.2897928 
Log P 2.2897928  Molar Refractivity 37.4468 cm3
Polarizability 14.094999 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
45-49°C expand Show data source
45-50 °C expand Show data source
45-50 °C(lit.) expand Show data source
45-50°C expand Show data source
Boiling Point
213-214 °C(lit.) expand Show data source
213-214°C expand Show data source
213-214°C expand Show data source
Flash Point
188.6 °F expand Show data source
87 °C expand Show data source
87°C expand Show data source
88°C(190°F) expand Show data source
Density
1.196 expand Show data source
Hydrophobicity(logP)
2.331 expand Show data source
Storage Warning
Air Sensitive expand Show data source
Harmful/Irritant/Air Sensitive/Store under Argon expand Show data source
RTECS
CU5076000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
III expand Show data source
Risk Statements
22-36/37/38 expand Show data source
22-36/38-51/53 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H302-H315-H319-H411-H401 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280H-P273-P305+P351+P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (GC) expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
ClC6H4CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 112216 external link
Packaging
1 kg in glass bottle
50, 250 g in glass bottle
Sigma Aldrich - 23491 external link
General description
oxidizes easily

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • The nucleophilic (halex) substitution of the chloro substituent by F- can be achieved in good yield by high temperature reaction with KF in tetramethylene sulfone in the presence of Tetraphenylphosphonium bromide, A15860, as a thermally stable phase-transfer catalyst. This method is general for chloro substituents activated by an ortho- or para-aldehyde group: Chem. Lett., 1355 (1988).
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PATENTS

PATENTS

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INTERNET

INTERNET

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