2,6-Dimethylol-p-cresol (HCID 7039)

이름 및 식별자

우선 이름: 2,6-Dimethylol-p-cresol
IUPAC: 2,6-bis(hydroxymethyl)-4-methylphenol
현지명: 2-히드록시-5-메틸-1,3-벤젠디메탄올
영어명: 2,6-Bis(hydroxymethyl)-p-cresol
분자식: C9H12O3
분자량: 168.19

이름 및 동의어

2,6-Bis(hydroxymethyl)-p-cresol91-04-32,6-Bis(hydroxymethyl)-4-methylphenol2,6-Dimethylol-p-cresol2-Hydroxy-5-methyl-1,3-benzenedimethanol1,3-BENZENEDIMETHANOL, 2-HYDROXY-5-METHYL-2,6-Dimethylol-4-methylphenol2,6-Di(hydroxymethyl)-p-cresolNSC 15838alpha1,alpha,2-TrihydroxymesityleneEINECS 202-036-4BRN 1240237

이름 더 보기

2-하이드록시-5-메틸-1,3-벤젠디메탄올2-히드록시-5-메틸-1,3-벤젠디메탄올2,6-비스(하이드록시메틸)-p-크레졸(2-Hydroxy-5-Methyl-1,3-phenylene)diMethanol2,6-BIS(HYDROXYMETHYL)-4-CRESOL3,5-bis(hydroxymethyl)-p-cresolAKOS BC-1882AKOS BBS-00000256RARECHEM AL BD 0246

Q99HT08S5NDML-PC.alpha.1,.alpha.3-Mesitylenediol, 2-hydroxy-NSC-1583826DMPCalpha(sup 1),alpha(sup 3),2-Trihydroxymesitylenealpha1,alpha3-Mesitylenediol, 2-hydroxy-DTXSID2059017

데이터베이스 식별자

CAS: 91-04-3
PubChem CID: 7039
DTXSID: DTXSID2059017
UNII: Q99HT08S5N
EC Number: 202-036-4
Nikkaji: J182.075C

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 60.7 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 124

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 128 · 128-130 °C(lit.)
끓는 점: 237.12 °C · 237.12°C (rough estimate)
밀도: 1.0812 · 1.0812 (rough estimate)
증기 밀도: 5.8 · 5.8 (vs air)
굴절률: 1.4371 · 1.4371 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: very faint turbidity in THF
물리적 상태: powder to crystal
산도 계수 (pKa): 10.2 · 10.20±0.23(Predicted)
색상: 흰색에서 노란색, 주황색으로
BRN: 1240237 · 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
NIST: 1 · A1,a3-mesityllenediol, 2-hydroxy-(91-04-3)
EPA: 1 · 1,3-Benzenedimethanol, 2-hydroxy-5-methyl- (91-04-3)

화학적 성질

brown crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 2.1% (1 of 47) of reports.

Warning

H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationChemical: 1,3-Benzenedimethanol, 2-hydroxy-5-methyl-

Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: CZ6440000
HS 번호: 29072990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
기존화학 물질: KE-05-0216
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing Information1,3-Benzenedimethanol, 2-hydroxy-5-methyl-: ACTIVE

응용 분야

용도2,6-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 · 1건

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.