UCSF

ZINC01592153

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 12 Yes

Popular Name: 2-(4-cyanophenyl)acetic acid 2-(4-cyanophenyl)acetic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 5462-71-5 , [5462-71-5]

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) 1.12 5.32 -43.61 0 3 -1 64 160.152 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 146 - 148 Enamine Building Blocks
MP 146...148 Enamine Building Blocks
Melting_Point 150-152? Alfa-Aesar
Melting_Point 150-152° Alfa-Aesar
MP 150-154° Oakwood Chemical
Mp [°C] 151 - 152 Acros Organics
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem
H phrase H302: Harmful if swallowed Acros Organics
H phrase H302: Harmful if swallowed; H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
Boiling_Point n.d. Squarix
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; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302 + P352: IF ON SKIN: Wash wi 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.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. Acros Organics
Hazard XN: Harmful Acros Organics

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