메틸5-메톡시살리실레이트

Methyl 2-hydroxy-5-methoxybenzoate

HCID 4072341CAS 2905-82-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1cc(OC)ccc1O
InChIKey: DFNBGZODMHWKKK-UHFFFAOYSA-N
분자식: C9H10O4
평균 분자량: 182.17 g/mol
단동위원소 질량: 182.0579088

이름 및 식별자

우선 이름: Methyl 2-hydroxy-5-methoxybenzoate
IUPAC: methyl 2-hydroxy-5-methoxybenzoate
현지명: 메틸5-메톡시살리실레이트
영어명: METHYL 5-METHOXYSALICYLATE
분자식: C9H10O4
분자량: 182.17

이름 및 동의어

Methyl 2-hydroxy-5-methoxybenzoate2905-82-0DTXSID00399022RefChem:814466DTXCID60349881628-236-5Methyl 5-methoxysalicylateBenzoic acid, 2-hydroxy-5-methoxy-, methyl esterMFCD000171855-Methoxysalicylic Acid Methyl Ester2-Hydroxy-5-methoxybenzoic Acid Methyl Ester2-hydroxy-5-methoxy-benzoic acid methyl ester

이름 더 보기

메틸5-메톡시살리실레이트RARECHEM AL BF 0042Methyl5-Methoxysalicylate>Methyl 5-Methoxy Salicylicate5-Methoxysalicylic Acid Methyl Ester Methyl 2-Hydroxy-5-methoxybenzoate 2-Hydroxy-5-methoxybenzoic Acid Methyl Ester

SCHEMBL643758CHEMBL2252247SCHEMBL29709382Methyl 5-methoxysalicylate, 98%ALBB-030153methyl 2-hydroxy-5-methoxy-benzoateAKOS008909270CS-W002115

데이터베이스 식별자

CAS: 2905-82-0
PubChem CID: 4072341
DTXSID: DTXSID00399022
ChEMBL: CHEMBL2252247
EC Number: 628-236-5
Nikkaji: J794.349K

물성

구조 계산 물성

XLogP: 2.3
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: 180

실험 및 물리화학적 성질

Kovats Retention Index · 2건

1400

1448.2

물리화학적 성질

끓는 점: 235 · 235-240 °C (lit.)
밀도: 1.223 g/mL · 1.223 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.544(lit.)
인화점: 230 °F · >230 °F
저장 조건: 2 · Storage temp. 2-8°C
산도 계수 (pKa): 10.24 · 10.24±0.18(Predicted)
물리적 상태: 투명한 액체
색상: 무색~연황색
InChI: 1S/C9H10O4/c1-12-6-3-4-8(10)7(5-6)9(11)13-2/h3-5,10H,1-2H3
InChIKey: DFNBGZODMHWKKK-UHFFFAOYSA-N
SMILES: COC(=O)c1cc(OC)ccc1O

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 (97.6%): 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 41 reports by companies from 4 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.