UCSF

ZINC00032329

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 14 No

Popular Name: 4-(Bromomethyl)-3-nitrobenzoic acid 4-(Bromomethyl)-3-nitrobenzoic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 20782-91-6 , 55715-03-2 , [55715-03-2]

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) 2.44 0.64 -45.94 0 5 -1 85 259.035 3 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 128 - 133 Acros Organics
Melting_Point 128-133? Alfa-Aesar
Melting_Point 128-133° Alfa-Aesar
Purity 97% Fluorochem
Hazard C: Corrosive Acros Organics
Warnings Corrosive Matrix Scientific
H phrase H314: Causes severe skin burns and eye damage Acros Organics
H phrase H314: Causes severe skin burns and eye damage; H318: Causes serious eye damage Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting Acros Organics
P phrase P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P280: Wear eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue r Acros Organics
R phrase R34: Causes burns. Acros Organics
S phrase S25: Avoid contact with eyes. Acros Organics
S phrase S25: Avoid contact with eyes.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). Acros Organics

Activity (Go SEA)

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