UCSF

ZINC00157020

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 15 Yes

Popular Name: 3,4,5-Trimethoxyphenylacetonitrile 3,4,5-Trimethoxyphenylacetonitrile

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CAS Numbers: 13338-63-1 , [13338-63-1]

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) 1.53 4.78 -13.96 0 4 0 51 207.229 4 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 75-79? Alfa-Aesar
Melting_Point 75-79° Alfa-Aesar
Mp [°C] 76 - 79 Acros Organics
M.P 77-79 °C Indofine
Purity 97% Fluorochem
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H315: Causes skin irritation; H312: Harmful in contact with skin; H332: Harmful if inhaled; H335: May cause respiratory irritation; H302: Harmful if swallowed 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; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/p Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. Acros Organics
Hazard XN: Harmful Acros Organics

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