4,4'-Dimethylbenzoin

HCID 224848

Notes Reactions

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Basic information

CAS: 1218-89-9
Standard SMILES: Cc1ccc(C(=O)C(O)c2ccc(C)cc2)cc1
InChIKey: NBYSFWKNMLCZLO-UHFFFAOYSA-N
Molecular formula: C16H16O2
Average molar mass: 240.3 g/mol
Monoisotopic mass: 240.11502975

Names & identifiers

Preferred name: 4,4'-Dimethylbenzoin
IUPAC: 2-hydroxy-1,2-bis(4-methylphenyl)ethanone
English name: 4,4'-DIMETHYLBENZOIN
Molecular formula: C16H16O2
Molecular weight: 240.3

Names & synonyms

4,4'-Dimethylbenzoin1218-89-92-Hydroxy-1,2-di-p-tolylethanonep-Toluoin2-Hydroxy-1,2-bis(4-methylphenyl)ethanone4,4/'-Dimethylbenzoin2-hydroxy-1,2-bis(4-methylphenyl)ethan-1-oneMFCD00008555Ethanone, 2-hydroxy-1,2-bis(4-methylphenyl)-NSC136774.4'-dimethylbenzoinOprea1_520484

Show more names

ToluoinDimethylbenzoin4,4'-Dimethylbenzoin>4,4'-Dimethylbenzoin 98%4,4''-DIMETHYLBENZOIN 98+%

SCHEMBL66875NBYSFWKNMLCZLO-UHFFFAOYSA-2-hydroxy-1,2-bis(p-tolyl)ethanoneNSC-136772-hydroxy-1,2-di-p-tolylethan-1-one1,2-bis(4-methylphenyl)-2-hydroxyethan-1-one4,4''-DimethylbenzoinFT-0770024

Database identifiers

CAS: 1218-89-9
PubChem CID: 224848
Nikkaji: J12.267J

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 271

Physicochemical properties

Melting point: 88 °C · 88°C
Boiling point: 210 °C · 210 °C / 1mmHg
Density: 1.13 · 1.130±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 12.16 · 12.16±0.20(Predicted)
form: powder to crystal
color: White to Almost white
InChI: InChI=1S/C16H16O2/c1-11-3-7-13(8-4-11)15(17)16(18)14-9-5-12(2)6-10-14/h3-10,15,17H,1-2H3
InChIKey: NBYSFWKNMLCZLO-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=C(C)C=C1)C(O)C1=CC=C(C)C=C1
CAS DataBase Reference: 1218 · 1218-89-9(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
HS Code: 2914500090 · 2914500090

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

hs_code: 2914500090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P280-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Upstream & downstream products

Upstream raw materials

p-Tolualdehyde

Downstream products

4,4'-DIMETHYLBENZIL

Suppliers45 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

北京福源坊科技有限公司010-57903446 15869909019 · [email protected]

上海策嵘生物科技有限公司[email protected]

南京予善化工有限公司025-025-85281586 +86-18105181009 · [email protected]

Related reactions

4 records

New reaction record

HRID 377314As reactantuspto-grants-2000_02

HRID 1381529As reactantuspto-grants-1989_02

HRID 2220679As productuspto-grants-2008_08

HRID 2220680As reactantuspto-grants-2008_08

Compound notes

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