UCSF

ZINC00161718

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 12 Yes

Popular Name: 3,5-Dimethoxybenzonitrile 3,5-Dimethoxybenzonitrile

Find On: PubMed — Wikipedia — Google

CAS Numbers: 19179-31-8 , [19179-31-8]

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) 1.73 3.48 -5.26 0 3 0 42 163.176 2 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 85 - 89 Acros Organics
MP 87 - 89 Enamine Building Blocks
M.P 87-89 °C Indofine
Melting_Point 87-89? Alfa-Aesar
Melting_Point 87-89° Alfa-Aesar
MP 87...89 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Purity 99% APIChem
H phrase H302: Harmful if swallowed Acros Organics
H phrase H302: Harmful if swallowed; H312: Harmful in contact with skin; H332: Harmful if inhaled 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; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P304 + P340: IF INHALED: R Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. Acros Organics
S phrase S36/37: Wear suitable protective clothing and gloves. 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.