UCSF

ZINC06645452

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 11th, 2006 17 Yes

Popular Name: Benzilic acid Benzilic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 76-93-7 , [76-93-7]

Download: MOL2 SDF SMILES Flexibase

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Vendors

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) 1.55 6.87 -52.72 1 3 -1 60 227.239 3 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 3.31 Bitter DB
Melting_Point 148-152? Alfa-Aesar
Melting_Point 148-152° Alfa-Aesar
Boiling_Point 180?/13mm Alfa-Aesar
Boiling_Point 180°/13mm Alfa-Aesar
mp 230 MolMall (formerly Molecular Diversity Preservation International)
Purity >=99.0% APIChem
Patent Database Links EP0962459; EP1362849; EP1762273; EP1813262; US2007202067; US2007207222; WO2007103687; WO2007126777 ChEBI
H phrase H302: Harmful if swallowed Acros Organics
P phrase P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. Acros Organics
PUBCHEM_PATENT_ID US4316043; US4317922 IBM Patent Data
Hazard XN: Harmful Acros Organics

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