2-히드록시-5-메틸-1,3-벤젠디메탄올

한글명:2-히드록시-5-메틸-1,3-벤젠디메탄올

카스 번호91-04-3

상품명:2,6-Bis(hydroxymethyl)-p-cresol

CBNumberCB1468885

분자식C9H12O3

포뮬러 무게168.19

MOL 파일91-04-3.mol

동의어(한글)

2-하이드록시-5-메틸-1,3-벤젠디메탄올

2-히드록시-5-메틸-1,3-벤젠디메탄올

2,6-비스(하이드록시메틸)-p-크레졸

화학적 성질

녹는점	128-130 °C(lit.)
끓는 점	237.12°C (rough estimate)
밀도	1.0812 (rough estimate)
증기 밀도	5.8 (vs air)
굴절률	1.4371 (estimate)
저장 조건	Sealed in dry,Room Temperature
용해도	very faint turbidity in THF
물리적 상태	powder to crystal
산도 계수 (pKa)	10.20±0.23(Predicted)
색상	흰색에서 노란색, 주황색으로
BRN	1240237
InChI	InChI=1S/C9H12O3/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-3,10-12H,4-5H2,1H3
InChIKey	KUMMBDBTERQYCG-UHFFFAOYSA-N
SMILES	C1(CO)=CC(C)=CC(CO)=C1O
CAS 데이터베이스	91-04-3(CAS DataBase Reference)
NIST	A1,a3-mesityllenediol, 2-hydroxy-(91-04-3)
EPA	1,3-Benzenedimethanol, 2-hydroxy-5-methyl- (91-04-3)

위험 및 안전 성명

위험품 표기

위험 카페고리 넘버

36/37/38

안전지침서

26-37/39

WGK 독일

RTECS 번호

CZ6440000

위험 참고 사항

Irritant

TSCA

Yes

HS 번호

29072990

NFPA 704:

	0
2		0

그림문자(GHS)

2-히드록시-5-메틸-1,3-벤젠디메탄올 MSDS

2-히드록시-5-메틸-1,3-벤젠디메탄올 화학적 특성, 용도, 생산

화학적 성질
brown crystalline powder
용도
2,6-Bis(hydroxymethyl)-p-cresol was used as a bridging ligand in binuclear oxovanadium(V) compound, which on exposure to white light and aerial oxygen forms an oligomeric compound.
제조 방법
The synthesis method for 2,6-Bis(hydroxymethyl)-p-cresol is as follows:
Aqueous formaldehyde (21.5 g, 37%) is added to a solution of p-cresol (10.8 g, 0.1 mol) and NaOH (5.0 g) in HO (20 mL).
The mixture is stirred at room temperature for 24 hours.
The mixture is filtered and washed with saturated aqueous NaCl (100 mL).
The resulting salt is dissolved in water (400 mL) and neutralized with acetic acid.
Pale pink crystals are obtained and filtered.
The crystals are washed with H2O and dissolved in hot ethyl acetate (40 mL).
The solution is dried over Na2SO4 and filtered while still hot.
The solution is concentrated to 27 mL and recrystallized overnight.
The product crystals are filtered and washed with cold ethyl acetate.
The crystals are air dried.
Properties and Applications
Rammal et al. report the study on the reaction between titanium(IV) alkoxides, known to be tetrameric [Ti4- (OR)16] (1) in the solid state, and an aromatic ligand such as 2,6-bis(hydroxymethyl)-p-cresol (BHMPC 2). Starting from the same planar tetrameric structure, a perfect geometrical match between octahedral edges of (1) and hydroxo moieties of (2) could be anticipated. Upon reaction of the ligand (2) with Ti(OEt)4, a new complex for which the tetrameric structure of (1) was preserved but with all edges occupied by sic molecules of (2) was obtained. The inorganic core of this tetranuclear complex (3) is composed of two μ3-oxo groups bridging the four titanium atoms. The tetranuclear titanium core is surrounded by six ligands (2) acting in groups of two, either as chelating, chelating-bridging, or tridentate units[1].

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