UCSF

ZINC01437420

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 17th, 2004 12 Yes

Popular Name: Methyl 4-amino-3-chlorobenzoate Methyl 4-amino-3-chlorobenzoate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1251923-61-1 , 84228-44-4 , [84228-44-4]

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) 2.20 0.27 -6.96 2 3 0 52 185.61 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 104-108° Oakwood Chemical
Mp [°C] 106 - 110 Acros Organics
MP 111 - 113 Enamine Building Blocks
MP 111...113 Enamine Building Blocks
Melting_Point 112-113? Alfa-Aesar
Melting_Point 112-113° Alfa-Aesar
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem
H phrase H302: Harmful if swallowed; H319: Causes serious eye irritation Acros Organics
H phrase H335: May cause respiratory irritation Acros Organics
P phrase P302 + P352: IF ON SKIN: Wash with plenty of soap and water Acros Organics
P phrase P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P280: Wear protective gloves/protective clothing/eye protection/face protection; P261: Avoid breathing dus Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. Acros Organics
R phrase R22: Harmful if swallowed.; R36: Irritating to eyes. Acros Organics
S phrase S22: Do not breathe dust. Acros Organics
Hazard XN: Harmful Acros Organics

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