UCSF

ZINC01761786

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2004 16 No

Popular Name: 4-(Methoxycarbonyl)-3-nitrobenzoic acid 4-(Methoxycarbonyl)-3-nitrobenzo…

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CAS Numbers: 35092-89-8 , [35092-89-8]

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) 2.09 2.42 -43.99 0 7 -1 112 224.148 4 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 173-178? Alfa-Aesar
Melting_Point 174-176? Alfa-Aesar
Melting_Point 174-176° Alfa-Aesar
Mp [°C] 176 - 178 Acros Organics
Purity 95% Fluorochem
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
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% )