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CAS Number: 6307-83-1
3-bromo-5-nitrobenzoic acid

Structure

3-bromo-5-nitrobenzoic acid
Name: 3-bromo-5-nitrobenzoic acid
Synonyms:
General Information
Product Number: 6307831
CAS Registry Number: 6307-83-1
Name:
        Benzoic acid, 3-​bromo-​5-​nitro-
        3-​Bromo-​5-​nitrobenzoic acid; 5-​Bromo-​3-​nitrobenzoic acid; NSC 44288 
 
Chemical Formula: C7H4BrNO4
Exact Mass: 244.93
Molecular Weight: 246.01
m/z: 244.93 (100.0%), 246.93 (97.3%), 247.93 (7.9%), 245.94 (7.8%), 246.94 (1.1%)
Elemental Analysis: C, 34.17; H, 1.64; Br, 32.48; N, 5.69; O, 26.01
 
InChI: InChI=1S/C7H4BrNO4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,(H,10,11)
InChIKey: AXRKIZCFYZBBPX-UHFFFAOYSA-N
Canonical SMILES : C1=C(C=C(C=C1[N+](=O)[O-])Br)C(=O)O
 
Thermal Properties Value Condition Note
Melting Point 161-162 °C   (4)IC
Melting Point 161-162 °C Solv: ligroine (8032-32-4) (2)CAS
Melting Point 158-161 °C   (5)CAS

Specification

98%

References

  • (1) Monceaux, Christopher J.; Bioorganic & Medicinal Chemistry Letters 2011, V21(13), P3992-3996 CAPLUS
  • (2) Rajesh, K.; Journal of Organic Chemistry 2007, V72(15), P5867-5869 CAPLUS
  • (3) Demont, Emmanuel Hubert; WO 2004080376 A2 2004 CAPLUS
  • (4) Zhu, Huixiang; Nanjing Daxue Xuebao, Ziran Kexue 1991, V27(1), P93-100 CAPLUS
  • (5) Inubushi, Yasuo; Yakugaku Zasshi 1952, V72, P1459-61 CAPLUS
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