UCSF

ZINC01648223

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 9 Yes

Popular Name: CUMENE CUMENE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 68936-98-1 , 80-15-9 , 98-82-8 , [98-82-8]

Other Names:

(1-methylethyl)-benzen

(1-methylethyl)-Benzene;(1-Methylethyl)benzene;(1-methylethyl)benzene (cumene);(methylethyl)benzene;(propan-2-yl)benzene;1-Methylethyl-Benzene;1-Methylethylbenzene, 9CI;2-Fenilpropano;2-Fenyl-propaan;2-Phenyl-Propane;2-Phenylpropane;Benzene, (1-methylethy

(1-Methylethyl)benzene; 2-Fenilpropano [Italian]; 2-Fenyl-propaan [Dutch]; 2-Phenylpropane; AI3-04630; Benzene, (1-methylethyl)-; Benzene, 1-methylethyl-; Benzene, isopropyl; CUMENE; CUMENE (CUMENE HYDROPEROXIDE (80-15-9)); Cumeen [Dutch]; Cumol; EINECS 2

(1-Methylethyl)benzene; 2-Phenylpropane; CPD0-2360; Isopropylbenzene; cumene

(1-Methylethyl)benzene; 2-Phenylpropane; Cumene; Isopropylbenzene

168N15; 31N (styrene polymer); 3A; 454H; 475U; 550P (styrene polymer); 666U; 686E; 825TV; A 180 (vinyl polymer); A 3-80; A 75 (vinyl polymer); Adion H; Afcolene; Afcolene 492; Afcolene 666; Afcolene S 100; Atactic polystyrene; BASF III; BDH 29-790; BP-Klp

2-Phenylpropane

98-82-8; C14396; Cumene; Isopropylbenzene

Aluminate(1-), mu-chlorohexachlorodi-, hydrogen, compd. with (1-methylethyl)benzene (1:2); Aluminum trichloride complex with cumene, hemihydrochloride; EINECS 273-464-7; Hydrogen mu-chlorohexachlorodialuminate(1-), compound with isopropylbenzene (1:2); LS

Bis((1,2,3,4,5,6-eta)-isopropylbenzene)chromium; Bis(cumene)chromium; Bis(isopropylbenzene)chromium; Chromium, bis((1,2,3,4,5,6-eta)-(1-methylethyl)benzene)-; Chromium, bis(cumene)-; Chromium, dicumenyl-; Dicumene chromium; EINECS 234-410-8; LS-53422; NSC

Cumene hydroperoxide

Cumene, 98%, pure

Cumene, 99%

Cumene, 99%, pure

Cumene, 99.9%, extra pure

Cumenehydroperoxide

isopropylbenzene

Isopropylbenzene (1mg/ml in Methanol) [for Water Analysis]

MFCD00008881

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 3.45 6.42 -1.59 0 0 0 0 120.195 1 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 96 Acros Organics
MP 96 - -94 Enamine Building Blocks
MP 96...-94 Enamine Building Blocks
Melting_Point 96? Alfa-Aesar
Melting_Point 96° Alfa-Aesar
BP [°C] 152 - 154 Acros Organics
Boiling_Point 152-154? Alfa-Aesar
Boiling_Point 152-154° Alfa-Aesar
BP 155 TCI
MP 69 - 73 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 99% Fluorochem
UniProt Database Links AHP1_YEAST; AHPC_STAA8; CP119_SULAC; CRPE_MYCPA; GLRX1_YEAST; GLRX2_YEAST; GPX1_CHLRE; GPX2_HUMAN; GRXC6_ORYSJ; GSTA_ECOLI; GSTF2_ARATH; GSTF8_ARATH; GSTF9_ARATH; GSTT1_ARATH; GSTT1_HUMAN; GSTT2_RAT; GSTUJ_ARATH; GSTZ1_ARATH; GSTZ_WHEAT; HPGDS_CHICK; HPGD ChEBI
Patent Database Links EP0877089; EP0881222; EP0922701; EP0926142; EP0927720; EP0934985; EP1063224; EP1217000; EP1243585; EP1266891; EP1319975; EP1375458; EP1420014; EP1422213; EP1433769; EP1433770; EP1437350; EP1471061; EP1484326; EP1514844; EP1523993; EP1598330; EP1604649; EP ChEBI
H phrase H226: Flammable liquid and vapor; H304: May be fatal if swallowed and enters airways; H335: May cause respiratory irritation; H412: Harmful to aquatic life with long lasting effects Acros Organics
H phrase H304: May be fatal if swallowed and enters airways Acros Organics
P phrase P210: Keep away from heat/sparks/open flames/hot surfaces. - No smoking; P331: Do NOT induce vomiting; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P304 + P340: IF INHALED: Remove to fresh air and keep at rest in a position comfortable for breat Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
R phrase R10: Flammable. Acros Organics
R phrase R10: Flammable.; R37: Irritating to respiratory system.; R51/53: Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.; R65: Harmful: may cause lung damage if swallowed. Acros Organics
S phrase S24: Avoid contact with skin. Acros Organics
Hazard XN: Harmful Acros Organics
Hazard XN: Harmful; N: Dangerous for the environment Acros Organics

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

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