CAS Registry Number: 91748-03-7

Name:

1,​3-​Propanediol, 2-​(4-​nitrophenyl)​-
2-​(4-​Nitrophenyl)​-​1,​3-​propanediol 

Chemical Formula: C9H11NO4
Exact Mass: 197.07
Molecular Weight: 197.19
m/z: 197.07 (100.0%), 198.07 (10.3%)
Elemental Analysis: C, 54.82; H, 5.62; N, 7.10; O, 32.46

InChI: InChI=1S/C9H11NO4/c11-5-8(6-12)7-1-3-9(4-2-7)10(13)14/h1-4,8,11-12H,5-6H2
InChIKey: LWDKPEXFAQGVTE-UHFFFAOYSA-N
Canonical SMILES : C1=CC(=CC=C1C(CO)CO)[N+](=O)[O-]

Specification

98%

1. (1) Katz, Christopher E.; Journal of the American Chemical Society 2003, V125(46), P13948-13949 CAPLUS
2. (2) WSS: Spectral data were obtained from Wiley Subscription Services, Inc. (US)
3. (3) Hu, Jian; Journal of Organic Chemistry 2000, V65(8), P2277-2281 CAPLUS