디클로로에틸에틸에테르

2,6-Dimethylbenzoic acid

HCID 12439CAS 632-46-2

기본 정보

표준 SMILES: Cc1cccc(C)c1C(=O)O
InChIKey: HCBHQDKBSKYGCK-UHFFFAOYSA-N
분자식: C9H10O2
평균 분자량: 150.17 g/mol
단동위원소 질량: 150.06807956

개요

2,6-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 6. It is functionally related to a benzoic acid. It is a conjugate acid of a 2,6-dimethylbenzoate.

이름 및 식별자

우선 이름: 2,6-Dimethylbenzoic acid
IUPAC: 2,6-dimethylbenzoic acid
현지명: 디클로로에틸에틸에테르
영어명: 2,6-Dimethylbenzoic acid
분자식: C9H10O2
분자량: 150.17

이름 및 동의어

2,6-DIMETHYLBENZOIC ACID632-46-2Benzoic acid, 2,6-dimethyl-2,6-Dimethylbenzoicacid2,6-DiMethyl-Benzoic AcidMFCD00002483Thiophanate Ethyl-d102,6-Dimethylbenzoic Acid-d62,6-dimethylbenzene carboxylic acid58310-17-1m-Xylene-2-carboxylic Acid2,6-dimethyl benzoic acid

이름 더 보기

디클로로에틸에틸에테르2,6-DiMethybenzoic acidVIC-M-XYLYLIC ACIDRARECHEM AL BO 0401TIMTEC-BB SBB0078812,6-dimethyl-benzoicaci2,6－dimetnylbenzoic acid2,6-DimethylbenzoicAcid>Benzoic acid, 2,6-dimethyl-

22KHJ5PY4KSCHEMBL355272SCHEMBL5021872-Carboxy-1,3-dimethylbenzeneSCHEMBL4278064SCHEMBL4730604CHEBI:64827DTXSID10212551

데이터베이스 식별자

CAS: 632-46-2
PubChem CID: 12439
DTXSID: DTXSID10212551
ChEBI: CHEBI:64827
UNII: 22KHJ5PY4K
EC Number: 211-177-0
Nikkaji: J83.361D

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 144

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.21

물리화학적 성질

녹는점: 114 · 114-116 °C (lit.)
끓는 점: 160 °C · 160 °C / 17mmHg
밀도: 1.0937 · 1.0937 (estimate)
굴절률: 1.5236 · 1.5236 (estimate)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 결정성 분말
산도 계수 (pKa): 3.362 · pKa: 3.362(25°C)
색상: 흰색에서 연한 크림색
BRN: 1863791 · 1863791
InChI: InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKey: HCBHQDKBSKYGCK-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=C(C)C=CC=C1C
LogP: 2.21 · 2.210
NIST: 2 · Benzoic acid, 2,6-dimethyl-(632-46-2)

화학적 성질

white to pale cream 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationBenzoic acid, 2,6-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
rtecs: DG8734010
HS 번호: 29163900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-24/25
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도2,6-Dimethylbenzoic acid is a benzoic acid derivative used in the preparation of antiinflammatory and antirheumatic agents. And it is also a potential geothermal tracer.

일반 설명Crystal structure of 2,6-dimethylbenzoic acid was studied by three-dimensional X-ray methods.