UCSF

ZINC00406431

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 16th, 2005 13 Yes

Popular Name: 3,5-Difluoromandelic acid 3,5-Difluoromandelic acid

Find On: PubMed — Wikipedia — Google

CAS Number: 132741-31-2

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) 0.63 2.77 -40.75 1 3 -1 60 187.121 2 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 135 - 139 Acros Organics
Melting_Point 135-137? Alfa-Aesar
Melting_Point 135-137° Alfa-Aesar
Purity 97% Matrix Scientific
PUBCHEM_PATENT_ID EP0387869A2; EP0387869B1; EP0951466A2; EP0968198A1; US5131947; WO1998028268A2; WO1998038177A1; WO1999067220A1; WO2000019210A2 IBM Patent Data
H phrase H335: May cause respiratory irritation Acros Organics
H phrase H335: May cause respiratory irritation; H319: Causes serious eye irritation; H315: Causes skin irritation Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

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