CAS No.: 39628-94-9 — 4-Nitrobenzyl methanesulfonate (4-硝基苄基甲磺酸酯)

1. Primary Information

English name:	4-Nitrobenzyl methanesulfonate
CAS No.:	39628-94-9
Molecular formula:	C₈H₉NO₅S
Molecular weight:	231.23 g/mol
SMILES:	CS(=O)(=O)OCC1=CC=C(C=C1)[N+](=O)[O-]
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	25mg	98%	200	RT	in stock	-
Kehua Intelligence	100mg	98%	544	RT	in stock	-
Kehua Intelligence	250mg	98%	1040	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 24 24 0 0 0 0 0 0 0999 V2000 3.9365 -0.0002 -0.1536 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3075 -0.0002 -0.2572 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -1.2670 0.3879 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3853 1.2675 0.3856 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6039 -1.0982 -0.4535 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.6041 1.0971 -0.4549 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0110 -0.0004 -0.3200 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0940 0.0008 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5479 0.0010 0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5858 -1.2075 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5864 1.2085 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6261 0.0000 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9459 -1.2079 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 1.2081 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 -0.0018 -1.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8056 0.8845 1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8055 -0.8814 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0659 -2.1548 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 2.1562 0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4428 -2.1680 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4437 2.1680 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 0.8967 -2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3355 -0.0021 -2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8165 -0.9010 -2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 15 1 0 0 0 0 2 9 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 M CHG 2 5 -1 7 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(4-nitrophenyl)methyl methanesulfonate

4.2 InChI

InChI=1S/C8H9NO5S/c1-15(12,13)14-6-7-2-4-8(5-3-7)9(10)11/h2-5H,6H2,1H3

4.3 InChIKey

QZIYKAFPHRTIAI-UHFFFAOYSA-N

4.4 Canonical SMILES

CS(=O)(=O)OCC1=CC=C(C=C1)[N+](=O)[O-]

4.5 Isomeric SMILES

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)