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NSC51446

NSC51446 structure

CAS No:
6345-13-7
Formula:
C9H9NO4S
Chemical Name:
NSC51446
Synonyms:
NSC51446;2-[(4-nitrobenzyl)thio]acetic acid;2-[(4-nitrophenyl)methylsulfanyl]acetic acid;2-[(4-nitrophenyl)methylsulfanyl]ethanoic acid;2-[(4-nitrophenyl)methylthio]acetic acid;EU-0036934;STK288479;Acetic acid, 2-[[(4-nitrophenyl)methyl]thio]-

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NSC51446 Basic Attributes

Molecular Weight：

227.24

Exact Mass：

227.02522894 g/mol

NSC Number：

51446

DSSTox ID：

DTXSID10287527

Characteristics

PSA：

108 Å²

Density：

1.427±0.06 g/cm3

Melting Point：

114 °C

Boiling Point：

429.4±30.0 °C(Predicted)

PKA：

3.68±0.10

Computed Properties

Molecular Weight:227.24
XLogP3:1.9
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:4
Exact Mass:227.02522894
Monoisotopic Mass:227.02522894
Topological Polar Surface Area:108
Heavy Atom Count:15
Complexity:233
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of NSC51446

Basic Attributes
Characteristics
Computed Properties

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