639819-17-3
BENZO[B]THIOPHENE-2-CARBOXYLIC ACID, 5-NITRO-, 1,1-DIMETHYLETHYL ESTER
NameBENZO[B]THIOPHENE-2-CARBOXYLIC ACID, 5-NITRO-, 1,1-DIMETHYLETHYL ESTER
1Identification
【Name】
BENZO[B]THIOPHENE-2-CARBOXYLIC ACID, 5-NITRO-, 1,1-DIMETHYLETHYL ESTER
【CAS】
【MDL】
MFCD13184606
【English Synonyms】
【Formula】
C13H13NO4S
【MolWeight】
279.315
【Inchi】
InChI=1S/C13H13NO4S/c1-13(2,3)18-12(15)11-7-8-6-9(14(16)17)4-5-10(8)19-11/h4-7H,1-3H3
【InChIKey】
InChIKey=GLDNUINVIQNUQW-UHFFFAOYSA-N
【SMILES】
[N+](=O)([O-])C1=CC2=C(SC(=C2)C(=O)OC(C)(C)C)C=C1
【MOL File】
BENZO[B]THIOPHENE-2-….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:5
XLogP3:4.0043
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
BENZO[B]THIOPHENE-2-CARBOXYLIC ACID, 5-NITRO-, 1,1-DIMETHYLETHYL ESTER.cml