UCSF

ZINC01756749

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2004 12 No

Popular Name: 4-ACETYLPHENYL ISOCYANATE 4-ACETYLPHENYL ISOCYANATE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 49647-20-3 , [49647-20-3]

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) 1.67 2.96 -6.02 0 3 0 47 161.16 2 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 139 (p=14 torr) Acros Organics
Mp [°C] 34 - 35.1 Acros Organics
H phrase H332: Harmful if inhaled Acros Organics
H phrase H332: Harmful if inhaled; H302: Harmful if swallowed; H335: May cause respiratory irritation; H312: Harmful in contact with skin; H315: Causes skin irritation; H319: Causes serious eye irritation; H413: May cause long lasting harmful effects to aquatic li Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P302 + P352: IF ON SKIN: Wash with plenty of soap and water Acros Organics
P phrase P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P273: Avoid release to the environment; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P304 + P340: 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.; R53: May cause long-term adverse effects in the aquatic environment. Acros Organics
S phrase S22: Do not breathe dust. Acros Organics
S phrase S22: Do not breathe dust.; 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.; S45: In case of accident or if you feel unwell, s Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

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