Annotations
Vendors
ZP-BB-AS003890 ZP-BB-TV003432 ZP-BB-AL002176
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)
1.16
3.09
-35.55
2
1
1
17
100.185
0
↓
Vendor Notes
Note Type
Comments
Provided By
Mp [°C]
37
Acros Organics
Melting_Point
37?
Alfa-Aesar
Melting_Point
37°
Alfa-Aesar
BP [°C]
138
Acros Organics
Boiling_Point
138-139?
Alfa-Aesar
Boiling_Point
138-139°
Alfa-Aesar
PUBCHEM_PATENT_ID
EP0057362A1; EP0835604A1; US4013638; US4376776; US5266567; US5354862; US5705674; US6008244; WO1999051605A1; WO2000000201A1; WO2000007590A1; WO2000007591A1; WO2000037022A2; WO2000037358A1
IBM Patent Data
Patent Database Links
EP0778022; EP0805153; EP0921123; EP1076055; EP1103560; EP1109071; EP1211249; EP1243333; EP1283199; EP1340758; EP1357121; EP1357123; EP1369420; EP1443047; EP1447402; EP1477489; EP1479674; EP1479675; EP1479676; EP1479677; EP1479678; EP1479679; EP1479680; EP
ChEBI
Hazard
F: Highly flammable
Acros Organics
Hazard
F: Highly flammable; C: Corrosive
Acros Organics
H phrase
H302: Harmful if swallowed; H331: Toxic if inhaled; H314: Causes severe skin burns and eye damage; H225: Highly flammable liquid and vapor
Acros Organics
H phrase
H332: Harmful if inhaled
Acros Organics
P phrase
P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting
Acros Organics
P phrase
P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses,
Acros Organics
R phrase
R11: Highly flammable.
Acros Organics
R phrase
R11: Highly flammable.; R20/22: Harmful by inhalation and if swallowed.; R34: Causes burns.
Acros Organics
S phrase
S1: Keep locked up.
Acros Organics
No pre-computed analogs available. Try a structural similarity search .