UCSF

ZINC02037605

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 11th, 2004 13 No

Popular Name: 3-Chloro-2-nitrobenzoic acid 3-Chloro-2-nitrobenzoic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 4771-47-5 , [4771-47-5]

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) 2.57 1.5 -53.78 0 5 -1 85 200.557 2 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 234-240? Alfa-Aesar
Melting_Point 234-240° Alfa-Aesar
Mp [°C] 236 - 240 Acros Organics
MP 236-238° Matrix Scientific
MP 237 - 239 Enamine Building Blocks
MP 237-238° Oakwood Chemical
MP 237...239 Enamine Building Blocks
MP 237° Fluorochem
MP 239 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Matrix Scientific
Purity 98% Fluorochem
Purity 99.0%(HPLC) APIChem
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
Warnings IRRITANT-HARMFUL 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 S24/25: Avoid contact with skin and eyes. Acros Organics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

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

No pre-computed analogs available. Try a structural similarity search.