UCSF

ZINC00403371

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 11 Yes

Popular Name: 3-Chloro-2-methylbenzoic acid 3-Chloro-2-methylbenzoic acid

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CAS Numbers: 7499-08-3 , 7499-8-3 , 7499/8/3 , 8/3/7499 12:00:00 AM , [7499-08-3]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.54 0.82 -46.4 0 2 -1 40 169.587 1 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 162-166? Alfa-Aesar
Melting_Point 162-166° Alfa-Aesar
MP 164 TCI
MP 164-166° Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 98% Matrix Scientific
Warnings IRRITANT Matrix Scientific

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Analogs ( Draw Identity 99% 90% 80% 70% )