CAS 23504-03-2 4-Isopropylresorcinol (HCID 90135)

Names & identifiers

Preferred name: 4-Isopropylresorcinol
IUPAC: 4-propan-2-ylbenzene-1,3-diol
English name: 4-isopropylresorcinol
Molecular formula: C9H12O2
Molecular weight: 152.19

Names & synonyms

23504-03-24-IsopropylresorcinolEINECS 245-703-5DTXSID40178070RefChem:99513DTXCID70100561245-703-54-isopropylbenzene-1,3-diol4-propan-2-ylbenzene-1,3-diol1,3-Benzenediol, 4-(1-methylethyl)-MFCD056637784-(1-methylethyl)-1,3-Benzenediol

Show more names

54-IsoPropylresorcinol4-isopropylmetabenzenediphenol4-Isopropylresorcinol, 1,3-Dihydroxy-4-(prop-2-yl)benzene

4-(propan-2-yl)benzene-1,3-diol4-isopropyl-1,3-benzenediolSCHEMBL3834174-isopropyl-benzene-1,3-diolSCHEMBL4301891SCHEMBL27928450SCHEMBL28927074SCHEMBL29446964

Database identifiers

CAS: 23504-03-2
PubChem CID: 90135
DTXSID: DTXSID40178070
EC Number: 245-703-5
Nikkaji: J228.984I

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 123

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 105 °C · 105 °C
Boiling point: 114 °C · 114 °C(Press: 0.2 Torr)
Density: 1.116 · 1.116±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Sparingly), Methanol (Slightly)
pka: 10.03 · 10.03±0.18(Predicted)
form: solid
color: Off-white
InChI: InChI=1S/C9H12O2/c1-6(2)8-4-3-7(10)5-9(8)11/h3-6,10-11H,1-2H3
InChIKey: LNFVQIGQENWZQN-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(C(C)C)C(O)=C1
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H314-H317-H412
Precautionary statements: 260 · P260-P280-P309+P311
HazardClass: IRRITANT
HS Code: 2907290090 · 2907290090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2907290090
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_class: IRRITANT
Hazard statements: H302-H314-H317-H412
Precautionary statements: P260-P280-P309+P311

Chemistry & industry

Applications

Uses4-Isopropylbenzene-1,3-diol acts as a reagent in the synthesis of 3,5-disubstituted-4-alkynylisoxozales as HSP90 inhibitors against various human cancer cell lines.