UCSF

ZINC01756748

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Substance Information

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

Popular Name: 1-(3-Isocyanatophenyl)ethanone 1-(3-Isocyanatophenyl)ethanone

Find On: PubMed — Wikipedia — Google

CAS Numbers: 23138-14-9 , 23138-64-9 , [23138-64-9]

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) 1.64 2.96 -7.97 0 3 0 47 161.16 2 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 154-155?/4mm Alfa-Aesar
Boiling_Point 154-155°/4mm Alfa-Aesar
BP [°C] 155 (p=4 torr) Acros Organics
Mp [°C] 33 - 34 Acros Organics
H phrase H312: Harmful in contact with skin Acros Organics
H phrase H312: Harmful in contact with skin; H332: Harmful if inhaled; H335: May cause respiratory irritation; H315: Causes skin irritation; H319: Causes serious eye irritation; H302: Harmful if swallowed 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; 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% )