CAS 21553-46-8 3,5-Dimethyl-p-anisic acid (HCID 88944)

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 21553-46-8
표준 SMILES: COc1c(C)cc(C(=O)O)cc1C
InChIKey: WXVQURJGDUNJCS-UHFFFAOYSA-N
분자식: C10H12O3
평균 분자량: 180.2 g/mol
단동위원소 질량: 180.07864424

개요

3,5-Dimethyl-4-methoxybenzoic acid is a methoxybenzoic acid.

이름 및 식별자

우선 이름: 3,5-Dimethyl-p-anisic acid
IUPAC: 4-methoxy-3,5-dimethylbenzoic acid
현지명: 3,5-디메틸-4-메톡시벤조산
영어명: 3,5-Dimethyl-4-methoxybenzoic acid
분자식: C10H12O3
분자량: 180.2

이름 및 동의어

21553-46-84-methoxy-3,5-dimethylbenzoic acid3,5-Dimethyl-p-anisic acidDTXSID70175890EINECS 244-441-9RefChem:487011DTXCID1098381244-441-93,5-Dimethyl-4-methoxybenzoic acidMFCD000203093,5-dimethyl-4-methoxy-benzoic acid3,5-Dimethyl-4-methoxybenzoic acid, 97%

이름 더 보기

3,5-디메틸-4-메톡시벤조산TB0233,5-DIMETHYL-4-ANISIC ICD3,5-DIMETHYL-4-ANISIC ACID3,5-Dimethyl-4-Methoxybenzoic3,5-DIMETHYL-P-ANISIC ACID 98%4-methoxy-3,5-dimethylbenzoate3,5-Dimethyl-p-anisic acid,98%,5-diMethyl-4-Methoxybenzoic acid

EN300-1256453,5-Dimethyl anisic acidZ361435118Benzoic acid, 4-methoxy-3,5-dimethyl-4-methoxy-3,5-dimethyl-benzoic acid3,5-Dimethyl-4-methoxybenzoicacidAM20050215SCHEMBL312132

데이터베이스 식별자

CAS: 21553-46-8
PubChem CID: 88944
DTXSID

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 179

물리화학적 성질

녹는점: 191 · 191-195 °C (lit.)
끓는 점: 253.02 °C · 253.02°C (rough estimate)
밀도: 1.1185 · 1.1185 (rough estimate)
굴절률: 1.5392 · 1.5392 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
산도 계수 (pKa): 4.61 · 4.61±0.10(Predicted)
물리적 상태: 결정질 고체
색상: 흰색에서 갈색으로
InChI: 1S/C10H12O3/c1-6-4-8(10(11)12)5-7(2)9(6)13-3/h4-5H,1-3H3,(H,11,12)
InChIKey: WXVQURJGDUNJCS-UHFFFAOYSA-N
SMILES: COc1c(C)cc(cc1C)C(O)=O

화학적 성질

white to brown crystalline solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (95.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 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. 3 (95.1%)

안전 데이터

wgk: 3
ridadr: UN 2811 6.1/PG 3
HS 번호: 29189900
risk_code: 22-36
hazard_code: Xn
safety_code: 26-36
위험 등급: 6.1
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2
스토리지 클래스: 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects