2-히드록시-3-이소프로필벤조산

3-Isopropylsalicylic acid

HCID 201887

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 7053-88-5
표준 SMILES: CC(C)c1cccc(C(=O)O)c1O
InChIKey: XGAYQDWZIPRBPF-UHFFFAOYSA-N
분자식: C10H12O3
평균 분자량: 180.2 g/mol
단동위원소 질량: 180.07864424

개요

structure in first source

이름 및 식별자

우선 이름: 3-Isopropylsalicylic acid
IUPAC: 2-hydroxy-3-propan-2-ylbenzoic acid
현지명: 2-히드록시-3-이소프로필벤조산
영어명: 2-HYDROXY-3-ISOPROPYLBENZOIC ACID
분자식: C10H12O3
분자량: 180.2

이름 및 동의어

3-Isopropylsalicylic acidRefChem:4731302-Hydroxy-3-isopropylbenzoic acid7053-88-52-hydroxy-3-propan-2-ylbenzoic acidSalicylic acid, 3-isopropyl-MFCD00075272BRN 20966182-Hydroxy-3-isopropyl-benzoic acidSCHEMBL39140CHEMBL54049DTXSID30220799

이름 더 보기

2-히드록시-3-이소프로필벤조산3-isopropyl-salicylicaci2-hydroxy-3-propan-2-ylbenzoicaci2-Hydroxy-3-isopropylbenzoic acid 98%

BDBM50409546AKOS0091579692-Hydroxy-3-(1-methylethyl)benzoesaure2-Hydroxy-3-isopropylbenzoic acid, 98%BS-481722-hydroxy-3-(propan-2-yl)benzoic acidBenzoic acid, 2-hydroxy-3-(1-methylethyl)-A836914

데이터베이스 식별자

CAS: 7053-88-5
PubChem CID: 201887
DTXSID: DTXSID30220799
ChEMBL: CHEMBL54049
EC Number: 625-384-2
Nikkaji: J408.460H

물성

구조 계산 물성

XLogP: 3.6
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 189

물리화학적 성질

녹는점: 73 · 73-75 °C(lit.)
끓는 점: 301.6 · 301.6±35.0 °C(Predicted)
밀도: 1 · 1+-.0.06 g/cm3(Predicted)
산도 계수 (pKa): 3.03 · 3.03±0.10(Predicted)
물리적 상태: solid
InChI: InChI=1S/C10H12O3/c1-6(2)7-4-3-5-8(9(7)11)10(12)13/h3-6,11H,1-2H3,(H,12,13)
InChIKey: XGAYQDWZIPRBPF-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(C(C)C)=C1O

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 39 reports by companies from 2 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
rtecs: VO4378000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-36

화학 및 산업

응용 분야 · 2건

용도2-Hydroxy-3-isopropylbenzoic acid may be used in the preparation of 3-isopropylgentisic acid.

일반 설명2-Hydroxy-3-isopropylbenzoic acid is an analog of general anesthetic compound, propofol (2,6-diisopropylphenol). It was investigated for general anesthetic activity in Xenopus laevis tadpoles and for the ability to produce enhancement of submaximal GABA responses.