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Organic Intermediate
2-(Methoxycarbonyl)thiophene-3-carboxylic acid
CAS:
115777-72-5
MW:
186.18514
MF:
C7H6O4S
 
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Names and ldentifier
Properties
Msds
Computational chemical data
Realated Product Infomation
1. Names and Identifiers
1.1 Name
2-(Methoxycarbonyl)thiophene-3-carboxylic acid
1.2 Synonyms
2,3-Thiophenedicarboxylic acid, 2-methyl ester; 2-methoxycarbonylthiophene-3-carboxylic acid;
1.3 CAS No.
115777-72-5
1.4 CID
13899777
1.5 Molecular Formula
C7H6O4S
1.6 Inchi
InChI=1S/C7H6O4S/c1-11-7(10)5-4(6(8)9)2-3-12-5/h2-3H,1H3,(H,8,9)
1.7 InChkey
XLKOQFSMGITOGW-UHFFFAOYSA-N
1.8 Canonical Smiles
COC(=O)C1=C(C=CS1)C(=O)O
1.9 Isomers Smiles
COC(=O)C1=C(C=CS1)C(=O)O
2. Properties
2.1 pKa
3.24±0.20(Predicted)
3. MSDS
2.
Hazard identification
2.1
Classification of the substance or mixture
no data available
2.2
GHS label elements, including precautionary statements
Pictogram(s)
no data available
Signal word
no data available
Hazard statement(s)
no data available
Precautionary statement(s)
Prevention
no data available
Response
no data available
Storage
no data available
Disposal
no data available
2.3
Other hazards which do not result in classification
no data available
View all
4. Synthesis Route
115777-72-5
Total: 3 Synthesis Route
67-56-1
382 Suppliers
6007-83-6
9 Suppliers
115777-72-5
3 Suppliers
67-56-1
382 Suppliers
1451-95-2
7 Suppliers
115777-72-5
3 Suppliers
14300-68-6
14 Suppliers
5. Precursor and Product
precursor:
71-43-2
6007-83-6
7719-09-7
7446-70-0
115777-73-6
1451-95-2
67-56-1
product:
116722-19-1
6. Computed Properties
Molecular Weight:
186.18514g/mol
Molecular Formula:
C
7
H
6
O
4
S
Compound Is Canonicalized:
True
Exact Mass:
1.3
XLogP3-AA:
185.99867984
Monoisotopic Mass:
185.99867984
Complexity:
204
Rotatable Bond Count:
3
Hydrogen Bond Donor Count:
1
Hydrogen Bond Acceptor Count:
5
Topological Polar Surface Area:
91.8
Heavy Atom Count::
12
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Isotope Atom Count:
0
Covalently-Bonded Unit Count:
1
CACTVS Substructure Key Fingerprint:
AAADcYBgOABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgQACAAADACE2AKyCYAABgiMAiDSCAADAIAkCBBIiBkACMgIJjKgNBiAUQAkwAEouYbLAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Toltal 3 Suppliers
View more
Atomax Chemicals Co.,Ltd
Tel:
Update Time:
2019/07/29
inquire
SHANGHAI ZZBIO CO., LTD.
Tel:
Update Time:
2019/02/23
inquire
Shanghai Yonghong Industrial Group Chemical Technology Co., Ltd.
Tel:
Update Time:
2019/04/01
inquire
8. Realated Product Infomation
5-(METHOXYCARBONYL)THIOPHENE-2-CARBOXYLIC ACID
cas:50340-79-9
5-[2-(methoxycarbonyl)thiophen-3-yl]furan-2-carboxylic acid
cas:241488-17-5
5-(Methoxycarbonyl)thiophen-3-ylboronic acid
cas:957062-52-1
2-(5-(methoxycarbonyl)thiophen-2-yl)acetic acid
cas:142667-06-9
4-(5-(Methoxycarbonyl)thiophen-2-yl)benzoic acid
cas:597565-50-9
3-(5-(Methoxycarbonyl)thiophen-2-yl)benzoic acid
cas:920294-01-5
1. Names and Identifiers
1.1 Name
1.2 Synonyms
1.3 CAS No.
1.4 Molecular Formula
1.5 Inchi
1.6 InChkey
1.7 Canonical Smiles
1.8 Isomers Smiles
2. Properties
2.1 pKa
3.
Msds
4.
Synthesis Route
5.
Precursor and Product
6.
Computational chemical data
7.
Toltal 3 Suppliers
8.
Realated Product Infomation
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