기본 정보
- 표준 SMILES
C=CCc1cc(OC)c(O)c(C(=O)OC)c1- InChIKey
LYSUGZLJKRSLHM-UHFFFAOYSA-N- 분자식
- C12H14O4
- 평균 분자량
- 222.24 g/mol
- 단동위원소 질량
- 222.08920893
이름 및 식별자
- 우선 이름
- Methyl 5-allyl-3-methoxysalicylate
- IUPAC
- methyl 2-hydroxy-3-methoxy-5-prop-2-enylbenzoate
- 현지명
- 메틸5-알릴-3-메톡시살리실레이트
- 영어명
- Methyl 5-allyl-3-methoxysalicylate
- 분자식
- C12H14O4
- 분자량
- 222.24
이름 및 동의어
85614-43-3Methyl 5-allyl-3-methoxysalicylateEINECS 287-929-7DTXSID00234843RefChem:816803DTXCID30157334287-929-7Methyl 5-Allyl-2-hydroxy-3-methoxybenzoateMFCD04038819methyl 2-hydroxy-3-methoxy-5-prop-2-enylbenzoate5-Allyl-3-methoxysalicylic Acid Methyl Estermethyl 2-hydroxy-3-methoxy-5-(prop-2-en-1-yl)benzoate
이름 더 보기
메틸5-알릴-3-메톡시살리실레이트Methyl 5-allyl-3-metMethyl5-Allyl-3-methoxysalicylate>Methyl 5-allyl-3-methoxysalicylate 97%5-Allyl-2-hydroxy-3-methoxybenzoic Acid Methyl Ester5-ene Propyl-2-Hydroxy-3-MethoxyBenzoic acid methyl ester2-hydroxy-3-methoxy-5-prop-2-enylbenzoic acid methyl ester
Benzoic acid, 2-hydroxy-3-methoxy-5-(2-propenyl)-, methyl esterAKOS015838927Methyl 2-hydroxy-3-methoxy-5-(2-propen-1-yl)benzoateAS-65341Methyl 5-allyl-3-methoxysalicylate, 97%M2204Methyl 5-Allyl-2-Hydroxy-3-Methoxy Benzoatemethyl 5-allyl-2-hydroxy-3-methoxy-benzoate
데이터베이스 식별자
- CAS
85614-43-3- PubChem CID
- 3020842
- DTXSID
DTXSID00234843- EC Number
- 287-929-7
- Nikkaji
- J333.906H
물성
구조 계산 물성
- XLogP
- 3
- 극성 표면적
- 55.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 251
물리화학적 성질
- 녹는점
- 54 · 54-58 °C (lit.)
- 끓는 점
- 174 °C/12mmHg · 174°C/12mmHg(lit.)
- 밀도
- 1.144 · 1.144±0.06 g/cm3(Predicted)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- Inert atmosphere,Room Temperature
- 용해도
- 톨루엔에 용해됨
- 물리적 상태
- powder to crystal
- 산도 계수 (pKa)
- 10.1 · 10.10±0.23(Predicted)
- 색상
- 흰색에서 거의 흰색
- InChI
- 1S/C12H14O4/c1-4-5-8-6-9(12(14)16-3)11(13)10(7-8)15-2/h4,6-7,13H,1,5H2,2-3H3
- InChIKey
- LYSUGZLJKRSLHM-UHFFFAOYSA-N
- SMILES
- COC(=O)c1cc(CC=C)cc(OC)c1O
화학적 성질
White to pale yellow powder
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (97.5%)
안전 데이터
- wgk
- 3
- HS 번호
- 29189900
- risk_code
- 22-36/37/38
- hazard_code
- Xn,Xi
- safety_code
- 26-36
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도Methyl 5-Allyl-3-methoxysalicylate is a reactant in the synthesis of Fallypride (F101115), enterobactin scaffolds and allylic amines.
상·하류 제품 정보
상류 원료
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