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CAS Number: 15120-47-5
2-methylisophthalic acid

Structure

2-methylisophthalic acid
Name: 2-methylisophthalic acid
Synonyms:
General Information
Product Number: 15120475
CAS Registry Number:
15120-47-5
Name:
1,​3-​Benzenedicarboxylic acid, 2-​methyl-
Isophthalic acid, 2-​methyl- (6CI,​7CI,​8CI); 2-​Methylbenzene-​1,​3-​dicarboxylic acid; 2-​Methylisophthalic acid 
 
Chemical Formula: C9H8O4
Exact Mass: 180.04
Molecular Weight: 180.16
m/z: 180.04 (100.0%), 181.05 (10.0%), 182.05 (1.3%)
Elemental Analysis: C, 60.00; H, 4.48; O, 35.52
 
InChI: InChI=1S/C9H8O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKey: AIDLAEPHWROGFI-UHFFFAOYSA-N
Canonical SMILES : CC1=C(C=CC=C1C(=O)O)C(=O)O
 
Thermal Properties Value Condition Note
Melting Point 240-241 °C   (3)IC
Melting Point 238-240 °C   (4)IC
Melting Point 238-240 °C Solv: ethanol (64-17-5) (1)IC
Melting Point 236-238 °C   (5)CAS
Melting Point 235-238 °C   (6)IC
Melting Point 228-229 °C   (7)CAS

Specification

98%

References
  1. (1) Lai, Yee Hing; Australian Journal of Chemistry 1990, V43(10), P1783-8 CAPLUS
  2. (2) WSS: Spectral data were obtained from Wiley Subscription Services, Inc. (US)
  3. (3) Brison, Jean; Bulletin des Societes Chimiques Belges 1983, V92(10), P901-12 CAPLUS
  4. (4) Skeean, Richard W.; Synthesis 1990, (7), P628-30 CAPLUS
  5. (5) Elderfield, Robert C.; Journal of Organic Chemistry 1954, V19, P683-92 CAPLUS
  6. (6) Sitzmann, Michael E.; Journal of Chemical and Engineering Data 1976, V21(2), P242-3 CAPLUS
  7. (7) Lindsay, W. S.; Journal of the American Chemical Society 1961, V83, P943-9 CAPLUS
  8. (8) Meca, Ludek; Organometallics 2008, V27(8), P1850-1858 CAPLUS
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