Bendiocarb phenol

HCID 62765

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 22961-82-6
Standard SMILES: CC1(C)Oc2cccc(O)c2O1
InChIKey: CSSWBRMYHJVCPZ-UHFFFAOYSA-N
Molecular formula: C9H10O3
Average molar mass: 166.17 g/mol
Monoisotopic mass: 166.06299418

Names & identifiers

Preferred name: Bendiocarb phenol
IUPAC: 2,2-dimethyl-1,3-benzodioxol-4-ol
English name: 2,2-dimethylbenzo[1,3]dioxol-4-ol
Molecular formula: C9H10O3
Molecular weight: 166.17

Names & synonyms

Bendiocarb phenol22961-82-62,2-Dimethyl-1,3-benzodioxol-4-ol1,3-Benzodioxol-4-ol, 2,2-dimethyl-DTXSID3066845RefChem:561246DTXCID80367821,3Benzodioxol4ol, 2,2dimethyl400-900-72,2-dimethyl-2H-1,3-benzodioxol-4-ol2,2-dimethyl-1,3-dioxaindan-4-olMFCD00667010

Show more names

2,2-dimethylbenzo[1,3]dioxol-4-ol2, 2-Dimethyl-4-hydroxy-1,3-benzodioxole

2,2-dimethylbenzo[d][1,3]dioxol-4-ol2,2-Dimethyl-4-hydroxy-1,3-benzodioxoleBendiocarb-phenolRCRA waste no. U364SCHEMBL3156898XAA961822,2-Dimethyl-4-hydroxybenzodioxolaneAKOS006272815

Database identifiers

CAS: 22961-82-6
PubChem CID: 62765
DTXSID: DTXSID3066845
EC Number: 400-900-7
Nikkaji: J743.942C

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 38.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 179

Experimental & physicochemical properties

Physical Description · 2 items

Bendiocarb phenol is a white crystalline solid.

White solid; [CAMEO]

Kovats Retention Index1277

Physicochemical properties

Melting point: 92 · 92-93 °C
Boiling point: 239.6 · 239.6±29.0 °C(Predicted)
Density: 1.208 · 1.208±0.06 g/cm3(Predicted)
pka: 9.61 · 9.61±0.40(Predicted)
EWG's Food Scores: 1 · 1
EPA Substance Registry System: Bendiocarb phenol (22961-82-6)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 318 · H318
Precautionary statements: 280 · P280-P305+P351+P338-P310
Hazard Codes: Xi
Risk Statements: 41 · 41
Safety Statements: 24 · 24-26-39
REACH Registrations: Inactive

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)

Danger

Hazard information

Regulatory InformationThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

Hazards SummarySee Bendiocarb.

Reactive GroupEthers；Phenols and Cresols

Reactivity Profile · 1 item

BENDIOCARB PHENOL is a phenol. Compounds in this group do not behave as organic alcohols, as one might guess from the presence of a hydroxyl (-OH) group in their structure. Instead, they react as weak organic acids. Phenols and cresols are much weaker as acids than common carboxylic acids (phenol has pKa = 9.88). These materials are incompatible with strong reducing agents such as hydrides, nitrides, alkali metals, and inorganic sulfides. Flammable gas (H2) is often generated, and the heat of the reaction may ignite the gas. Heat is also generated by the acid-base reaction between phenols and bases. Such heating may initiate polymerization of the organic compound. Phenols are sulfonated very readily (for example, by concentrated sulfuric acid at room temperature). The reactions generate heat. Phenols are also nitrated very rapidly, even by dilute nitric acid. Nitrated phenols often explode when heated. Many of them form metal salts that tend toward detonation by rather mild shock.

Air and Water ReactionsHydrolyzes rapidly in alkaline media and decomposes above 125 °C.

Hazard Classes and Categories · 3 items

Skin Irrit. 2 (100%)；Eye Dam. 1 (100%)；STOT SE 3 (100%)

Eye damage - category 1

Eye Dam. 1