UCSF

ZINC35052112

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2009 14 No

Popular Name: 4-NITRO-3-(TRIFLUOROMETHYL)PHENOL 4-NITRO-3-(TRIFLUOROMETHYL)PHENOL

Find On: PubMed — Wikipedia — Google

CAS Numbers: 654-66-0 , 88-30-2 , [88-30-2]

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) 2.24 3.1 -9.94 1 4 0 66 207.107 2 ↓
Hi High (pH 8-9.5) 0.15 -2.5 -15.82 4 9 0 126 377.463 10 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 135 - 138 Acros Organics
Boiling_Point 135-138?/0.01mm Alfa-Aesar
BP 135-138°/0.01mm Matrix Scientific
Mp [°C] 72 - 79 Acros Organics
MP 72° Matrix Scientific
Melting_Point 74-77? Alfa-Aesar
Melting_Point 74-77° Alfa-Aesar
MP 80 TCI
Purity 97% Matrix Scientific
H phrase H302: Harmful if swallowed Acros Organics
H phrase H302: Harmful if swallowed; H319: Causes serious eye irritation; H315: Causes skin irritation; H312: Harmful in contact with skin; H332: Harmful if inhaled; H335: May cause respiratory irritation Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/p Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; 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.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. Acros Organics
Hazard XN: Harmful Acros Organics

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