CAS No.: 160129-45-3 — 7-Chloro-1,2,3,4-tetrahydrobenzo[b]azepin-5-one (7-氯-1,2,3,4-四氢苯并[B]氮杂卓-5-酮)

1. Primary Information

English name:	7-Chloro-1,2,3,4-tetrahydrobenzo[b]azepin-5-one
CAS No.:	160129-45-3
Molecular formula:	C₁₀H₁₀ClNO
Molecular weight:	195.64 g/mol
SMILES:	C1CC(=O)C2=C(C=CC(=C2)Cl)NC1
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	120	RT	in stock	-
Kehua Intelligence	250mg	98%	16	RT	in stock	-
Kehua Intelligence	1g	98%	19	RT	in stock	-
Kehua Intelligence	5g	98%	91	RT	in stock	-
Kehua Intelligence	25g	98%	400	RT	in stock	-
Kehua Intelligence	100g	98%	1200	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 23 24 0 0 0 0 0 0 0999 V2000 4.0471 0.9033 -0.0131 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 2.3451 0.5931 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2919 -1.6910 0.0631 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1708 -0.1143 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2494 0.8766 -0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4572 -1.1040 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0753 0.3758 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 -1.0245 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0912 1.2931 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3461 0.9697 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 -1.7975 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4883 0.1753 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3655 -1.2076 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9120 0.4314 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7354 -0.6584 -0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8058 1.7714 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8507 0.4489 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1813 -0.6318 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1580 -1.9067 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2965 -2.6922 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4449 2.0531 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0343 -2.8839 -0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 -1.8443 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 9 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 13 23 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

7-chloro-1,2,3,4-tetrahydro-1-benzazepin-5-one

4.2 InChI

InChI=1S/C10H10ClNO/c11-7-3-4-9-8(6-7)10(13)2-1-5-12-9/h3-4,6,12H,1-2,5H2

4.3 InChIKey

AHESNFIUAHTYGS-UHFFFAOYSA-N

4.4 Canonical SMILES

C1CC(=O)C2=C(C=CC(=C2)Cl)NC1

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)