4,6-디메톡시살리실알데히드

4,6-Dimethoxysalicylaldehyde

HCID 69725CAS 708-76-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1cc(O)c(C=O)c(OC)c1
InChIKey: FQRQWPNYJOFDLO-UHFFFAOYSA-N
분자식: C9H10O4
평균 분자량: 182.17 g/mol
단동위원소 질량: 182.0579088

이름 및 식별자

우선 이름: 4,6-Dimethoxysalicylaldehyde
IUPAC: 2-hydroxy-4,6-dimethoxybenzaldehyde
현지명: 4,6-디메톡시살리실알데히드
영어명: 4,6-DIMETHOXYSALICYLALDEHYDE
분자식: C9H10O4
분자량: 182.17

이름 및 동의어

4,6-Dimethoxysalicylaldehyde2-Hydroxy-4,6-dimethoxybenzaldehydeBenzaldehyde, 2-hydroxy-4,6-dimethoxy-4,6-Dimethoxy-2-hydroxybenzaldehydeEINECS 211-904-18AQ22EXM7G2-formyl-3,5-dimethoxyphenolDTXSID3022110SALICYLALDEHYDE, 4,6-DIMETHOXY-RefChem:96663DTXCID702110211-904-1

이름 더 보기

4,6-디메톡시살리실알데히드EOS-61929LABOTEST-BB LT002332124,6-Dimethoxysalicylaldehyde>4,6-Dimethoxysalicylaldehyde,98%4,6-Dimethoxy-2-hydroxybenzaldehyde 98%

FQRQWPNYJOFDLO-UHFFFAOYSA-N708-76-92,4-Dimethoxy-6-hydroxybenzaldehydeMFCD000033282-hydroxy-4,6-bis(methyloxy)benzaldehydeUNII-8AQ22EXM7GSCHEMBL829755orb3023588

데이터베이스 식별자

CAS: 708-76-9
PubChem CID: 69725
DTXSID: DTXSID3022110
ChEMBL: CHEMBL3660367
UNII: 8AQ22EXM7G
EC Number: 211-904-1
Nikkaji: J193.077J

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 55.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 171

실험 및 물리화학적 성질

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 68 · 68-70 °C (lit.)
끓는 점: 131 °C/0.05mmHg · 131°C/0.05mmHg(lit.)
밀도: 1.2481 · 1.2481 (rough estimate)
굴절률: 1.45 · 1.4500 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
산도 계수 (pKa): 7.42 · 7.42±0.15(Predicted)
물리적 상태: powder to crystal
색상: White to Light yellow to Light orange
BRN: 1241679 · 1241679
InChI: InChI=1S/C9H10O4/c1-12-6-3-8(11)7(5-10)9(4-6)13-2/h3-5,11H,1-2H3
InChIKey: FQRQWPNYJOFDLO-UHFFFAOYSA-N
SMILES: C(=O)C1=C(OC)C=C(OC)C=C1O

화학적 성질

yellow to beige crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 2912490090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-36/37
F 고인화성물질: 9-23
위험 참고 사항: Harmful/Store Cold
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도4,6-Dimethoxysalicylaldehyde was used in the preparation of a new class of efficient ketocoumarin triplet sensitizers. It was used as staring reagent in the total synthesis of (+/-)-linderol A, a hexahydrodibenzofuran.

일반 설명4,6-Dimethoxysalicylaldehyde on condensation with methylamine yields Schiff bases.