UCSF

ZINC00391686

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 17 Yes

Popular Name: 4-Benzyloxyphenylacetonitrile 4-Benzyloxyphenylacetonitrile

Find On: PubMed — Wikipedia — Google

CAS Numbers: 838-96-0 , [838-96-0]

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) 3.55 2.94 -10.17 0 2 0 33 223.275 4 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 170-173?/0.1mm Alfa-Aesar
Boiling_Point 170-173°/0.1mm Alfa-Aesar
Mp [°C] 65 - 67 Acros Organics
MP 65-67° Matrix Scientific
Melting_Point 66-70? Alfa-Aesar
Melting_Point 66-70° Alfa-Aesar
Purity 98% Matrix Scientific
H phrase H312: Harmful in contact with skin Acros Organics
H phrase H312: Harmful in contact with skin; H332: Harmful if inhaled; H302: Harmful if swallowed Acros Organics
Warnings IRRITANT, IRRITANT-HARMFUL Matrix Scientific
Warnings Irritant/Irritant-Harmful 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% )