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619-66-9 molecular structure
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4-formylbenzoic acid

ChemBase ID: 69605
Molecular Formular: C8H6O3
Molecular Mass: 150.13144
Monoisotopic Mass: 150.03169405
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)C=O)O
Canonical SMILES:
O=Cc1ccc(cc1)C(=O)O
InChI:
InChI=1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)
InChIKey:
GOUHYARYYWKXHS-UHFFFAOYSA-N

Cite this record

CBID:69605 http://www.chembase.cn/molecule-69605.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-formylbenzoic acid
IUPAC Traditional name
4-formylbenzoic acid
Synonyms
4-Carboxybenzaldehyde
4-Carboxylbenzaldehyde
NSC 15797
Terephthalaldehyde Acid
Terephthaldehydic Acid
p-Benzoic Acid Aldehyde
p-Carboxybenzaldehyde
p-Formylbenzoic Acid
4-Formylbenzoic acid
Benzaldehyde-4-carboxylic acid
Terephthalaldehydic acid
4-Formylbenzoic acid
p-CARBOXYBENZALDEHYDE
4-Formylbenzoic acid
4-Carboxybenzaldehyde
4-羧基苯甲醛
对醛基苯甲酸
苯甲醛对羧酸
对甲酰基苯甲酸
4-羧基苯甲醛
CAS Number
619-66-9
EC Number
210-607-4
MDL Number
MFCD00006951
Beilstein Number
471734
PubChem SID
162035331
24847634
24853080
PubChem CID
12088

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7959626  H Acceptors
H Donor LogD (pH = 5.5) -0.36276403 
LogD (pH = 7.4) -1.920901  Log P 1.3433311 
Molar Refractivity 39.8982 cm3 Polarizability 14.580699 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
Light Tan Solid expand Show data source
Melting Point
247 °C(lit.) expand Show data source
247°C expand Show data source
249-255°C (dec.) expand Show data source
ca 245°C expand Show data source
ca 247°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
WZ0440000 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
Download expand Show data source
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
R:36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
S:20-25-26-37/39 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
≥95.0% (T) 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
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
HO2CC6H4CHO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05205802 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 124915 external link
Packaging
10, 25, 100 g in poly bottle
Toronto Research Chemicals - F697400 external link
A metabolite of aldehydes.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Shiobara, Y., et al.: Xenobiotica, 9, 157 (1979)
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PATENTS

PATENTS

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INTERNET

INTERNET

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