CAS No.: 15545-48-9 — Chlorotoluron (绿麦隆)

1. Primary Information

English name:	Chlorotoluron
CAS No.:	15545-48-9
Molecular formula:	C₁₀H₁₃ClN₂O
Molecular weight:	212.67 g/mol
SMILES:	CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl
Structural class:
Other identifiers:	chlorotoluron chlortoluron

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1ml	1000μg/ml in acetonitrile	208	RT	in stock	-
Kehua Intelligence	1ml	100μg/ml in n-hexane	48	RT	in stock	-
Kehua Intelligence	100mg	98%	288	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 27 27 0 0 0 0 0 0 0999 V2000 3.7111 2.0543 -0.0108 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1670 -1.6016 -0.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1466 0.4893 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4950 0.2945 0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2262 0.1377 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 -0.5497 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1806 1.1402 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5807 -1.2003 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5318 0.7937 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9317 -1.5466 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2472 -0.3713 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3439 -0.9628 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7596 -0.4296 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5979 1.7522 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8822 2.1858 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1025 -2.0350 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3116 1.4898 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2073 -2.5981 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8516 -0.5918 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8527 -0.5824 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4552 -2.0527 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3186 -0.1393 -0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3299 -0.1673 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5971 -1.5100 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6473 2.0610 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1328 2.1578 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0940 2.1432 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 11 2 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 10 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3-(3-chloro-4-methylphenyl)-1,1-dimethylurea

4.2 InChI

InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)

4.3 InChIKey

JXCGFZXSOMJFOA-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=C(C=C(C=C1)NC(=O)N(C)C)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)