UCSF

ZINC00347833

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 15 Yes

Popular Name: 3,4,5-Trimethoxybenzoic acid 3,4,5-Trimethoxybenzoic acid

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CAS Numbers: 118-41-2 , 573-11-5 , [118-41-2]

Download: MOL2 SDF SMILES Flexibase

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Vendors

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) 1.48 4.18 -45.7 0 5 -1 68 211.193 4 ↓

Vendor Notes

Note Type Comments Provided By
MP 168 - 171 Enamine Building Blocks
Mp [°C] 168 - 172 Acros Organics
Melting_Point 168-171? Alfa-Aesar
Melting_Point 168-171° Alfa-Aesar
MP 168...171 Enamine Building Blocks
MP 170 TCI
BP [°C] 225 - 227 (p=10 torr) Acros Organics
Boiling_Point 225-226?/10mm Alfa-Aesar
Boiling_Point 225-226°/10mm Alfa-Aesar
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 97% 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
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray 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 Acros Organics
R phrase R22: Harmful if swallowed. 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
Hazard XI: Irritant Acros Organics
Hazard XN: Harmful Acros Organics

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