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639816-37-8 molecular structure
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methyl 4-(5-formylthiophen-2-yl)benzoate

ChemBase ID: 39880
Molecular Formular: C13H10O3S
Molecular Mass: 246.2817
Monoisotopic Mass: 246.03506518
SMILES and InChIs

SMILES:
c1(sc(cc1)C=O)c1ccc(C(=O)OC)cc1
Canonical SMILES:
COC(=O)c1ccc(cc1)c1ccc(s1)C=O
InChI:
InChI=1S/C13H10O3S/c1-16-13(15)10-4-2-9(3-5-10)12-7-6-11(8-14)17-12/h2-8H,1H3
InChIKey:
YWZJKUTYQOHLGQ-UHFFFAOYSA-N

Cite this record

CBID:39880 http://www.chembase.cn/molecule-39880.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(5-formylthiophen-2-yl)benzoate
IUPAC Traditional name
methyl 4-(5-formylthiophen-2-yl)benzoate
Synonyms
Methyl 4-(5-formyl-2-thienyl)benzenecarboxylate
Methyl 4-(5-formylthien-2-yl)benzoate
4-(5-Formyl-2-thienyl)benzoic acid methyl ester
Methyl 4-(5-formyl-2-thienyl)benzoate
4-(5-甲酰基-2-噻吩基)苯甲酸甲酯
CAS Number
639816-37-8
MDL Number
MFCD06200909
PubChem SID
161003187
PubChem CID
2763348

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.246038  LogD (pH = 7.4) 3.246038 
Log P 3.246038  Molar Refractivity 66.4775 cm3
Polarizability 26.260305 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
146 - 148 °C expand Show data source
146-148°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Purity
> 95% expand Show data source
>95% expand Show data source
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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