(3-Nitrobenzyl)mercaptan

Base Information

• Chemical Name: (3-Nitrobenzyl)mercaptan
• CAS No.: 77472-39-0
• Molecular Formula: C7H7 N O2 S
• Molecular Weight: 169.204
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID50391157
• Nikkaji Number: J2.928.744I
• Mol file: 77472-39-0.mol

Synonyms:(3-Nitrobenzyl)mercaptan;(3-Nitrophenyl)methanethiol;77472-39-0;3-Nitrobenzenemethanethiol;SCHEMBL1024103;(3-Nitrobenzyl)mercaptan, 97%;DTXSID50391157;MNNASYKPIIJEJF-UHFFFAOYSA-N;AKOS015888865;(3-NITROBENZYL)MERCAPTAN 97;AT13682;AS-81154;CS-0168892;EN300-1085536

Chemical Property of (3-Nitrobenzyl)mercaptan

Chemical Property:

• Vapor Pressure: 0.00123mmHg at 25°C
• Refractive Index: n20/D 1.6070(lit.)
• Boiling Point: 308.5°C at 760 mmHg
• Flash Point: >180 °F
• PSA: 84.62000
• Density: 1.285g/cm³
• LogP: 2.54780
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 169.01974964
• Heavy Atom Count: 11
• Complexity: 146

Purity/Quality:

98%,99%, ^*data from raw suppliers

(3-Nitrobenzyl)mercaptan 97% ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])CS

Technology Process of (3-Nitrobenzyl)mercaptan

There total 9 articles about (3-Nitrobenzyl)mercaptan which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 88.0%

ethoxy(((3-nitrophenyl)methyl)sulfanyl)methanethione (1335107-28-2) → (3-nitrophenyl)methanethiol (77472-39-0)

Guidance literature:

With hydrogenchloride; ethylenediamine; In water; dimethyl sulfoxide; for 0.0833333h;

DOI:10.1021/ja207004v

Reference yield:

3-Nitrobenzyl chloride (619-23-8) → (3-nitrophenyl)methanethiol (77472-39-0)

Guidance literature:

Multistep reaction; (i) thiourea, (ii) aq. NaOH;

DOI:10.1021/jo01283a051

Reference yield:

3-nitrobenzyl thiocyanate (66907-51-5) → (3-nitrophenyl)methanethiol (77472-39-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 36N sulfuric acid / H₂O / 0 °C

2: 6N HCl / 12 h / Heating

With hydrogenchloride; sulfuric acid; In water;

upstream raw materials:

3-Nitrobenzyl chloride

3-nitrothiobenzamide

hydrogenchloride

3-nitrobenzyl thiocyanate

Downstream raw materials:

4-[(3-nitrobenzyl)thio]-7-(β-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine

(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl (3-nitrophenyl)methanesulfonate

(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl (3-aminophenyl)methanesulfonate

(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl (3-hydrazinylphenyl)methanesulfonate

Refernces

• 1、 Brembilla, Alain,Roizard, Denis,Schoenleber, Jacqueline,Lochon, Pierre. "Correlation pKa - activitee catalitique des thiols dans la reeaction d'hydrolyse de l'aceetate de p-nitropheenyle". . p. 2330 - 2336. Retrieved 2007/10/02.