Methyl 5-acetylsalicylate

HCID 85444CAS 16475-90-4

기본 정보

표준 SMILES: COC(=O)c1cc(C(C)=O)ccc1O
InChIKey: XLSMGNNWSRNTIQ-UHFFFAOYSA-N
분자식: C10H10O4
평균 분자량: 194.18 g/mol
단동위원소 질량: 194.0579088

이름 및 식별자

우선 이름: Methyl 5-acetylsalicylate
IUPAC: methyl 5-acetyl-2-hydroxybenzoate
영어명: Methyl 5-acetylsalicylate
분자식: C10H10O4
분자량: 194.18

이름 및 동의어

16475-90-4Methyl 5-Acetyl-2-hydroxybenzoateMethyl 5-acetylsalicylate5-Acetyl-2-hydroxybenzoic Acid Methyl Ester5-Acetylsalicylic Acid Methyl EsterBenzoic acid, 5-acetyl-2-hydroxy-, methyl esterMethyl 2-hydroxy-5-acetylbenzoate5LXG3K3H5FNSC-67867EINECS 240-532-2DTXSID80167807NSC 67867

이름 더 보기

5-acetylsalicylateSalbutamol Impurity 48METHYL 5-ACETHYLSALICYLATE5-ACETYL 2-METHYLSALICYLATEMethyl5-Acetylsalicylate>M**METHYL 5-ACETYLSALICYLATE

SALICYLIC ACID, 5-ACETYL-, METHYL ESTERRefChem:157668DTXCID1090298240-532-2InChI=1/C10H10O4/c1-6(11)7-3-4-9(12)8(5-7)10(13)14-2/h3-5,12H,1-2HMFCD000409245-Acetyl methyl salicylateMethyl 5-acetylsalicylate, 99%

데이터베이스 식별자

CAS: 16475-90-4
PubChem CID: 85444
DTXSID: DTXSID80167807
UNII: 5LXG3K3H5F
EC Number: 240-532-2
Nikkaji: J134.997J

물성

구조 계산 물성

XLogP: 2
극성 표면적: 63.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 14
형식 전하: 0
복잡도: 236

실험 및 물리화학적 성질

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 62 · 62-64 °C (lit.)
끓는 점: 167 °C · 167 °C / 15mmHg
밀도: 1.0583 · 1.0583 (rough estimate)
굴절률: 1.5168 · 1.5168 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됩니다.
물리적 상태: 고체
산도 계수 (pKa): 7.96 · 7.96±0.18(Predicted)
색상: 회백색
BRN: 2643824 · 2643824
InChI: InChI=1S/C10H10O4/c1-6(11)7-3-4-9(12)8(5-7)10(13)14-2/h3-5,12H,1-2H3
InChIKey: XLSMGNNWSRNTIQ-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC(C(C)=O)=CC=C1O

화학적 성질

white to light yellow-orange 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 45 reports by companies from 5 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: 29189900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Methyl 5-acetylsalicylate is used in food flavorings and preservatives. It is useful in the relief of headache and muscle and joint aches It is also effective in reducing fever, inflammation, and swelling and thus has been used for treatment of rheumatoid arthritis, rheumatic fever, and mild infection.