CAS Registry Number: 2486-71-7

Name:

Benzoic acid, 4-​amino-​3-​chloro-
3-​Chloro-​4-​aminobenzoic acid; 4-​Amino-​3-​chlorobenzoic acid; NSC 212132 

Chemical Formula: C7H6ClNO2
Exact Mass: 171.01
Molecular Weight: 171.58
m/z: 171.01 (100.0%), 173.01 (32.4%), 172.01 (8.1%), 174.01 (2.5%)
Elemental Analysis: C, 49.00; H, 3.52; Cl, 20.66; N, 8.16; O, 18.65

InChI: InChI=1S/C7H6ClNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)
InChIKey: YIYBPEDZAUFQLO-UHFFFAOYSA-N
Canonical SMILES : C1=CC(=C(C=C1C(=O)O)Cl)N

Specification

98%

1. (1) Lazar, Carmen; Journal of Medicinal Chemistry 2004, V47(27), P6973-6982 CAPLUS
2. (2) Wyss, Orville; US 2393673 1946 CAPLUS
3. (3) Cosulich, Donna B.; Journal of the American Chemical Society 1953, V75, P4675-80 CAPLUS
4. (4) Shcherbina, F. F.; Zhurnal Organicheskoi Khimii 1980, V16(2), P381-4 CAPLUS