UCSF

ZINC02571429

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 12 No

Popular Name: 4-Methyl-3-nitrobenzonitrile 4-Methyl-3-nitrobenzonitrile

Find On: PubMed — Wikipedia — Google

CAS Numbers: 939-79-7 , [939-79-7]

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) 2.03 3.29 -9.34 0 4 0 70 162.148 1 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 102 - 106 Acros Organics
MP 102-106° Oakwood Chemical
Melting_Point 103-108? Alfa-Aesar
Melting_Point 103-108° Alfa-Aesar
MP 107 TCI
BP 171 / 12 TCI
Boiling_Point 171?/12mm Alfa-Aesar
Boiling_Point 171°/12mm Alfa-Aesar
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem
H phrase H331: Toxic if inhaled Acros Organics
H phrase H331: Toxic if inhaled; H311: Toxic in contact with skin; H301: Toxic if swallowed Acros Organics
P phrase P260: Do not breathe dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P260: Do not breathe dust/fume/gas/mist/vapors/spray; P280: Wear protective gloves/protective clothing/eye protection/face protection; P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P302 + P352: IF ON SKIN: Wash with plen Acros Organics
R phrase R23/24/25: Toxic by inhalation, in contact with skin and if swallowed. 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.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). Acros Organics
Hazard T: Toxic Acros Organics

Activity (Go SEA)

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