UCSF

ZINC00899417

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2004 8 Yes

Popular Name: Benzonitrile Benzonitrile

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1,1'-Bis(di-tert-butylphosphino)ferrocene , 100-47-0 , 14220-64-5 , 14873-63-3 , 84680-95-5 , Bis(benzonitrile)palladium(II)chloride , Dichlorobis(benzonitrile)platinum(II)

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 1.69 4.88 -5.05 0 1 0 24 103.124 0 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 13 Acros Organics
Melting_Point 13? Alfa-Aesar
Melting_Point 13° Alfa-Aesar
MP 130 TCI
Mp [°C] 131 Acros Organics
BP [°C] 188 - 191 Acros Organics
BP 191 TCI
Boiling_Point 191-193? Alfa-Aesar
Boiling_Point 191-193° Alfa-Aesar
Patent Database Links EP0882768; EP0899256; EP0999209; EP1348692; EP1724261; EP1724295; EP1854798; EP1925619; EP1935888; EP1964843; GB2363377; US2002016366; US2003120085; US2003166682; US2005038104; US2005075332; US2005119295; US2005176702; US2005187248; US2005187265; US200525 ChEBI
PUBCHEM_PATENT_ID EP0978574A1 IBM Patent Data
H phrase H312: Harmful in contact with skin Acros Organics
H phrase H312: Harmful in contact with skin; H302: Harmful if swallowed Acros Organics
H phrase H312: Harmful in contact with skin; H332: Harmful if inhaled Acros Organics
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 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; P304 + P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing Acros Organics
UniProt Database Links QUEF_ECOLI ChEBI
R phrase R20/21: Harmful by inhalation and in contact with skin. Acros Organics
R phrase R21/22: Harmful in contact with skin and if swallowed. Acros Organics
S phrase S23: Do not breathe gas/fumes/vapour/spray. Acros Organics
PUBCHEM_PATENT_ID US5411981; US5627201; USRE35956 IBM Patent Data
Hazard XN: Harmful Acros Organics

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

No pre-computed analogs available. Try a structural similarity search.