UCSF

ZINC00164426

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 13 Yes

Popular Name: 4-(Trifluoromethyl)cyclohexanecarboxylic acid 4-(Trifluoromethyl)cyclohexaneca…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1202578-27-5 , 133261-33-3 , 455-24-3 , 95233-30-0 , [133261-33-3]

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) 2.17 2.75 -44.08 0 2 -1 40 195.16 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 152-157° Matrix Scientific
Mp [°C] 153.2 - 153.8 Acros Organics
Melting_Point 220-222? Alfa-Aesar
Melting_Point 220-222° Alfa-Aesar
BP 230-231° Matrix Scientific
Boiling_Point 247?/753mm Alfa-Aesar
Boiling_Point 247°/753mm Alfa-Aesar
MP 61-63° Matrix Scientific
MP 70-75° Matrix Scientific
MP 75 TCI
Melting_Point 88-94? Alfa-Aesar
Melting_Point 88-94° Alfa-Aesar
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 97% Matrix Scientific
Purity 98% Matrix Scientific
Warnings CORROSIVE Matrix Scientific
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 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; P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P305 + P351 + P338: IF IN EYES: Rinse cautiously with wate 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
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
Hazard XI: Irritant Acros Organics

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