UCSF

ZINC00154661

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 12 Yes

Popular Name: 1-(Benzo[d][1,3]dioxol-5-yl)ethanone 1-(Benzo[d][1,3]dioxol-5-yl)etha…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 3162-29-6 , [3162-29-6]

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) 1.73 3.59 -10.38 0 3 0 36 164.16 1 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 152-155?/15mm Alfa-Aesar
Boiling_Point 152-155°/15mm Alfa-Aesar
BP 159 / 14 TCI
Melting_Point 85-89? Alfa-Aesar
Melting_Point 85-89° Alfa-Aesar
Mp [°C] 86 - 89 Acros Organics
MP 87 - 89 Enamine Building Blocks
M.P 87-89 °C Indofine
MP 87...89 Enamine Building Blocks
MP 88 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 97% APIChem
H phrase H335: May cause respiratory irritation Acros Organics
H phrase H335: May cause respiratory irritation; H319: Causes serious eye irritation; H315: Causes skin irritation Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water Acros Organics
R phrase 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.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
PUBCHEM_PATENT_ID US4704396 IBM Patent Data
PUBCHEM_PATENT_ID US5962490 IBM Patent Data
Hazard XI: Irritant Acros Organics

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