UCSF

ZINC12359145

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 9th, 2008 13 Yes

Popular Name: 1-(Trifluoromethyl)cyclohexane-1-carboxylic acid 1-(Trifluoromethyl)cyclohexane-1…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 180918-40-5 , [180918-40-5]

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) 2.47 2.71 -43.59 0 2 -1 40 195.16 2 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 68-71? Alfa-Aesar
Melting_Point 68-71° Alfa-Aesar
Mp [°C] 72 - 74 Acros Organics
MP 72-74° Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Matrix Scientific
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; H302: Harmful if swallowed 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; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R22: Harmful if swallowed.; 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
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

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

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