UCSF

ZINC01615327

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 10 Yes

Popular Name: Isobutylbenzene Isobutylbenzene

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CAS Numbers: 538-93-2 , [538-93-2]

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) 3.24 7.17 -1.45 0 0 0 0 134.222 2 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 51 Acros Organics
MP 52 TCI
BP [°C] 170 (p=736 torr) Acros Organics
BP 170°/736mmHg Matrix Scientific
BP 172 TCI
ALOGPS_SOLUBILITY 8.71e-03 g/l DrugBank-experimental
Warnings Flammable Matrix Scientific
H phrase H304: May be fatal if swallowed and enters airways Acros Organics
H phrase H304: May be fatal if swallowed and enters airways; H226: Flammable liquid and vapor Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P301+ P310: IF SWALLOWED: Immediately call a POISON CENTRE or doctor/physician Acros Organics
P phrase P301+ P310: IF SWALLOWED: Immediately call a POISON CENTRE or doctor/physician; P331: Do NOT induce vomiting; P210: Keep away from heat/sparks/open flames/hot surfaces. - No smoking Acros Organics
R phrase R10: Flammable. Acros Organics
R phrase R10: Flammable.; R65: Harmful: may cause lung damage if swallowed. Acros Organics
S phrase S16: Keep away from sources of ignition - No smoking. Acros Organics
S phrase S16: Keep away from sources of ignition - No smoking.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). Acros Organics
PUBCHEM_PATENT_ID US5830763 IBM Patent Data
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

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

No pre-computed analogs available. Try a structural similarity search.