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) 2.59 0.93 -6.07 0 1 0 13 155.2 1
Lo Low (pH 4.5-6) 2.59 1.07 -29.66 1 1 1 14 156.208 1

Vendor Notes

Note Type Comments Provided By
Melting_Point 5? Alfa-Aesar
Melting_Point Alfa-Aesar
MP 148-149° Matrix Scientific
BP [°C] 268 - 270 Acros Organics
Boiling_Point 268-270? Alfa-Aesar
BP 268-270° Matrix Scientific
BP 270 TCI
BP 271° Matrix Scientific
Melting_Point 326-328? Alfa-Aesar
Melting_Point 326-328° Alfa-Aesar
Purity 98% Matrix Scientific
Purity 99%MIN APIChem
PUBCHEM_PATENT_ID EP0011111A1; EP0022494A1; EP0457803A1; EP0607193B1; EP0765314A1; EP1058549A1; US3946009; US4042586; US4167412; US4175127; US4193995; US4256830; US4341894; US4343802; US4415566; US5124342; US5175167; US5541203; US5670526; US5942527; US5962457; US6096735; U IBM Patent Data
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
Warnings IRRITANT, IRRITANT-HARMFUL Matrix Scientific
Warnings Irritant/Irritant-Harmful Matrix Scientific
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 WO2000074681A1 IBM Patent Data
Hazard XI: Irritant Acros Organics

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