CAS No.: 2104-96-3 — Bromofos (溴硫磷　)

1. Primary Information

English name:	Bromofos
CAS No.:	2104-96-3
Molecular formula:	C₈H₈BRCl₂O₃PS
Molecular weight:	366.00 g/mol
SMILES:	COP(=S)(OC)OC1=CC(=C(C=C1Cl)Br)Cl
Structural class:
Other identifiers:	bromofos bromophos methylbromophos Omexan

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1.2ml	100μg/ml in acetone	48	2-8℃	in stock	-
Kehua Intelligence	1ml	1000μg/ml in acetone	208	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in methylbenzene	48	2-8℃	in stock	-
Kehua Intelligence	10mg	98%	512	2-8℃	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 -4.9025 0.2109 -0.2111 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6138 -3.1997 0.2542 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6552 2.6909 -0.0761 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1571 0.7032 -2.1347 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2310 0.2552 -0.2380 P 0 0 0 0 0 0 0 0 0 0 0 0 1.0555 -0.7017 0.3375 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5580 -0.5525 0.2508 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2132 1.4897 0.8217 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2926 -0.4991 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1781 -1.5719 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 0.8083 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1338 1.0445 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5470 -1.3358 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0250 -0.0274 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7778 -1.8816 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1203 2.5672 0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 1.6587 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2380 -2.1754 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7014 -2.2506 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8833 -1.9067 -1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9509 -2.5253 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1592 3.1306 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7729 3.2292 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1216 2.1942 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(4-bromo-2,5-dichlorophenoxy)-dimethoxy-sulfanylidene-λ5-phosphane

4.2 InChI

InChI=1S/C8H8BrCl2O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3

4.3 InChIKey

NYQDCVLCJXRDSK-UHFFFAOYSA-N

4.4 Canonical SMILES

COP(=S)(OC)OC1=CC(=C(C=C1Cl)Br)Cl

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)