UCSF

ZINC00095600

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 13 Yes

Popular Name: 3-(4-methoxyphenyl)-3-oxopropanenitrile 3-(4-methoxyphenyl)-3-oxopropane…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 3672-47-7 , 54605-62-8 , 756418-31-2 , N/A , [3672-47-7]

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) 0.97 4.75 -15.96 0 3 0 50 175.187 3 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 125-130? Alfa-Aesar
Melting_Point 125-130° Alfa-Aesar
melting_point 128 - 130 KeyOrganics
MP 128-130° Matrix Scientific
Mp [°C] 129 - 132 Acros Organics
Purity 95% Fluorochem
Purity >95% Matrix Scientific
H phrase H302: Harmful if swallowed Acros Organics
H phrase H302: Harmful if swallowed; H332: Harmful if inhaled; H312: Harmful in contact with skin 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% )