CAS
77471-43-3 Purity
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77471-43-3 Purity
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(3-NITROBENZYL)MERCAPTAN 97
CAS
77472-39-0
Catalog Number
ACM77472390
Category
Other Products
Molecular Weight
169.2
Molecular Formula
O2NC6H4CH2SH
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Specification
Synonyms
(3-Nitrobenzyl)mercaptan, (3-Nitrophenyl)methanethiol, 77472-39-0, AG-H-10086, ACMC-20apo0, AC1MN07P, Benzenemethanethiol,3-nitro-, 566942_ALDRICH, AC1Q1Y01, CTK5E4524, AKOS015888865, KB-207477, 3-Nitrobenzenemethanethiol;m-Nitrobenzyl mercaptan, I01-16679
IUPAC Name
(3-nitrophenyl)methanethiol
Canonical SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])CS
InChI Key
MNNASYKPIIJEJF-UHFFFAOYSA-N
Boiling Point
308.5ºC at 760 mmHg
Flash Point
>180 °F
Density
1.285g/cm³
Exact Mass
169.02000
H-Bond Acceptor
3
H-Bond Donor
1
Safety Description
S24/25
Downstream Synthesis Route 1
- 77472-39-0
- 16754-80-6
- 1039752-88-9
Reference: [1]Journal of Medicinal Chemistry,2008,vol. 51,p. 3934 - 3945
Downstream Synthesis Route 2
- 77472-39-0
- 58032-84-1
Reference: [1]Morgan, M. Thomas; Bagchi, Pritha; Fahrni, Christoph J.
[Journal of the American Chemical Society, 2011, vol. 133, # 40, p. 15906 - 15909]
* For details of the synthesis route, please refer to the original source to ensure accuracy.
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