5-Methylsalicylic acid

HCID 6973CAS 89-56-5

기본 정보

표준 SMILES: Cc1ccc(O)c(C(=O)O)c1
InChIKey: DLGBEGBHXSAQOC-UHFFFAOYSA-N
분자식: C8H8O3
평균 분자량: 152.15 g/mol
단동위원소 질량: 152.04734412

이름 및 식별자

우선 이름: 5-Methylsalicylic acid
IUPAC: 2-hydroxy-5-methylbenzoic acid
영어명: 5-Methylsalicylic acid
분자식: C8H8O3
분자량: 152.15

이름 및 동의어

5-Methylsalicylic acid89-56-52-HYDROXY-5-METHYLBENZOIC ACIDp-Cresotic acidp-Cresotinic acidp-Homosalicylic acid2,5-Cresotic acid5-Methyl-2-hydroxybenzoic acidalpha-Cresotinic acid6-Hydroxy-3-methylbenzoic acid5-methyl salicylic acid6GAI2MTV5V

이름 더 보기

NSC 38518O-CRESOTIC ACIDp-cresotinicacid2,5-cresoticacidAKOS BBS-00004399O-CRESOTINIC ACID

NSC-38518DTXSID202374725mS acidRefChem:537342DTXCID20159963201-918-66-Hydroxy-m-toluic acidBenzoic acid, 2-hydroxy-5-methyl-

데이터베이스 식별자

CAS: 89-56-5
PubChem CID: 6973
DTXSID: DTXSID20237472
ChEMBL: CHEMBL1161012
UNII: 6GAI2MTV5V
EC Number: 201-918-6
Nikkaji: J4.305B

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 155

물리화학적 성질

녹는점: 150 · 150-154 °C (lit.)
끓는 점: 234.6 °C · 234.6°C (rough estimate)
밀도: 1.2143 · 1.2143 (rough estimate)
굴절률: 1.4945 · 1.4945 (estimate)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 가루
산도 계수 (pKa): 1 · pK1:4.08 (25°C)
색상: 흰색에서 베이지색
수용성: 21.9 g/L · 21.9g/L(100℃)
Merck: 14 · 14,2582
BRN: 1909076 · 1909076
InChI: 1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
InChIKey: DLGBEGBHXSAQOC-UHFFFAOYSA-N
SMILES: Cc1ccc(O)c(c1)C(O)=O
NIST: 5 · 5-Methylsalicylic acid(89-56-5)

화학적 성질 · 1건

5-Methylsalicylic acid is a white to beige powder that is soluble in basic water and in polar organic solvents. At neutral pH, the acid exists as 5-methylsalicylate Its functional groups include a carboxylic acid and a phenol group. It is one of four isomers of methylsalicylic acid.

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (98%): 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 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (98%)

안전 데이터

wgk: 3
rtecs: GP3920200
HS 번호: 29182110
risk_code: 22-37/38-41-36/37/38
hazard_code: Xn,Xi
safety_code: 26-36/39-22-36
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Toxicity is similar to salicylic acid. 5-Methylsalicylic acid is used in manufacturing of dyes.

일반 설명5-Methylsalicylic acid exhibits a significant cross-reactivity during fluorescent polarization immunoassay for salicylates in serum.

제조 방법

5-Methylsalicylic acid can be prepared by hydroxylation of 3-methylbenzoic acid.

상·하류 제품 정보

하류 제품

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

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

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

上海策嵘生物科技有限公司[email protected]

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