2-히드록시-5-메틸-1,3-벤젠디카르복스알데히드

2,6-Diformyl-4-methylphenol

HCID 81744CAS 7310-95-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1cc(C=O)c(O)c(C=O)c1
InChIKey: ZBOUXALQDLLARY-UHFFFAOYSA-N
분자식: C9H8O3
평균 분자량: 164.16 g/mol
단동위원소 질량: 164.04734411

이름 및 식별자

우선 이름: 2,6-Diformyl-4-methylphenol
IUPAC: 2-hydroxy-5-methylbenzene-1,3-dicarbaldehyde
현지명: 2-히드록시-5-메틸-1,3-벤젠디카르복스알데히드
영어명: 2-Hydroxy-5-methylisophthalaldehyde
분자식: C9H8O3
분자량: 164.16

이름 및 동의어

2-Hydroxy-5-methylisophthalaldehyde7310-95-42,6-diformyl-4-methylphenolNSC-243727V6R37R6AU3RefChem:473282230-768-42-hydroxy-5-methylbenzene-1,3-dicarbaldehyde2-Hydroxy-5-methyl-1,3-benzenedicarboxaldehyde1,3-Benzenedicarboxaldehyde, 2-hydroxy-5-methyl-MFCD00016596Diformylcresol

이름 더 보기

2-히드록시-5-메틸-1,3-벤젠디카르복스알데히드2-하이드록시-5-메틸리소프탈알데히드AKOS BC-17252,6-Diformyl-4-methylphenol,99%2-HYDROXY-5-METHYLISOPHTHALDEHYDE2-HYDROXY-5-METHYLISOPHTHALALDEHYD5-Methyl-2-hydroxyisophthalaldehyde2-Hydroxy-5-methylisophthalaldehyde>2-Hydroxy-5-methylbenzene-1,3-dicarbaldehyde5-Methyl-2-hydroxy-1,3-benzenedicarbaldehyde

NSC243727YSZC4373-Formyl-5-methylsalicylaldehydeNSC 2437275-methyl-2-hydroxy-1,3-benzenedicarboxaldehyde4-methyl-2,6-diformylphenolEINECS 230-768-42,6-diformyl-p-cresol

데이터베이스 식별자

CAS: 7310-95-4
PubChem CID: 81744
DTXSID: DTXSID60223374
ChEMBL: CHEMBL3904097
UNII: V6R37R6AU3
EC Number: 230-768-4
Nikkaji: J1.803.860I、J208.612C

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 54.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 161

물리화학적 성질

녹는점: 128 · 128-130 °C (lit.)
끓는 점: 251.61 °C · 251.61°C (rough estimate)
밀도: 1.2132 · 1.2132 (rough estimate)
굴절률: 1.538 · 1.5380 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 6.69 · 6.69±0.23(Predicted)
색상: 흰색에서 노란색, 주황색으로
InChI: InChI=1S/C9H8O3/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-5,12H,1H3
InChIKey: ZBOUXALQDLLARY-UHFFFAOYSA-N
SMILES: C1(C=O)=CC(C)=CC(C=O)=C1O

화학적 성질

light yellow to beige cryst. powder or needles

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)

안전 데이터

wgk: 3
HS 번호: 29124990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도2-Hydroxy-5-methyl-1,3-benzenedicarboxaldehyde (2-hydroxy-5-methylisophthalaldehyde) is suitable reagent used in the synthesis of 2-(2′-vinyloxyethoxy)-5-methylisophthaldehyde and chiral calixsalen macrocycles.2-Hydroxy-5-methyl-1,3-benzenedicarboxaldehyde may be used in the synthesis of the following:3-[(2,4-Dichlorophenyl)iminomethyl]-2-hydroxy-5-methylbenzaldehyde, a Schiff base.2-Hydroxy-3-methoxymethyl-5-methylbenzaldehyde.Acyclic Schiff-base ligands.Macrobicyclic ligands (MSB).4-Methyl-2,6-divinylphenol.2-Hydroxy-3-dimethoxymethyl-5-methylbenzaldehyde.

일반 설명2-Hydroxy-5-methyl-1,3-benzenedicarboxaldehyde (2-hydroxy-5-methylisophthalaldehyde) is a dialdehyde derivative. It has been synthesized by heating p-cresol with hexamethylenetetramine. The structure has been confirmed by 1H and 13C NMR. It is an important raw material for the synthesis of various binucleating schiff base ligand.

상·하류 제품 정보

상류 원료

Para-포름알데하이드 P-크레졸 아세트산(빙초산)헥사민

공급사50 곳

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

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]

济南药德生物科技有限公司17805033575; 17805033575 · [email protected]

上海艾澜医药有限公司021-58099609-8008 13816260319 · [email protected]

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