UCSF

ZINC02388286

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2004 13 Yes

Popular Name: 1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid 1-methyl-3-(trifluoromethyl)-1H-…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 113100-53-1 , 126674-98-4 , [113100-53-1]

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) 1.02 2.76 -48.68 0 4 -1 58 193.104 2 ↓
Hi High (pH 8-9.5) 0.73 9.51 -70.48 2 13 1 133 618.614 11 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 122 - 123 (p=5.5 torr) Acros Organics
mp 200 - 201 MolMall (formerly Molecular Diversity Preservation International)
MP 200 - 202 Enamine Building Blocks
MP 200...202 Enamine Building Blocks
Mp [°C] 203 Acros Organics
Melting_Point 203? Alfa-Aesar
melting_point 210 - 212 KeyOrganics
MP 210-212° Fluorochem
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity >95% Matrix Scientific
Hazard C: Corrosive Acros Organics
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; EUH029: Contact with water liberates toxic gas; EUH014: Reacts violently with water Acros Organics
H phrase H335: May cause respiratory irritation Acros Organics
H phrase H335: May cause respiratory irritation; H315: Causes skin irritation; H319: Causes serious eye irritation Acros Organics
Warnings IRRITANT 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
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 R14: Reacts violently with water. Acros Organics
R phrase R14: Reacts violently with water.; R29: Contact with water liberates toxic gas.; R34: Causes burns. Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S22: Do not breathe dust. Acros Organics
S phrase S22: Do not breathe dust.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. Acros Organics
S phrase S23: Do not breathe gas/fumes/vapour/spray. Acros Organics
S phrase S23: Do not breathe gas/fumes/vapour/spray.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S30: Never add water to this product.; S36/37/39: Wear suitable protective clothing, gloves and eye/face prote Acros Organics
Hazard XI: Irritant Acros Organics

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