UCSF

ZINC01599858

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 11 Yes

Popular Name: 5-Chloro-2-methylbenzoic acid 5-Chloro-2-methylbenzoic acid

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CAS Numbers: 01/06/99 , 1042-81-5 , 2045146.0 , 6/1/7499 12:00:00 AM , 7499-06-1 , 7499-6-1 , [7499-06-1]

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) 2.56 0.82 -47.79 0 2 -1 40 169.587 1 ↓

Vendor Notes

Note Type Comments Provided By
mp 145 - 146 MolMall (formerly Molecular Diversity Preservation International)
MP 168-170° Matrix Scientific
Melting_Point 168-173? Alfa-Aesar
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 98% Matrix Scientific
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

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