기본 정보
- 표준 SMILES
Cc1cccc(C(=O)O)c1C- InChIKey
RIZUCYSQUWMQLX-UHFFFAOYSA-N- 분자식
- C9H10O2
- 평균 분자량
- 150.17 g/mol
- 단동위원소 질량
- 150.06807956
개요
2,3-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 3. It is functionally related to a benzoic acid. It is a conjugate acid of a 2,3-dimethylbenzoate.
이름 및 식별자
- 우선 이름
- 2,3-Dimethylbenzoic acid
- IUPAC
- 2,3-dimethylbenzoic acid
- 영어명
- 2,3-Dimethylbenzoic acid
- 분자식
- C9H10O2
- 분자량
- 150.17
이름 및 동의어
2,3-DIMETHYLBENZOIC ACID603-79-2Hemellitic acidBenzoic acid, 2,3-dimethyl-7IRP8CA267NSC-407533CHEBI:64823DTXSID50209061RefChem:81851DTXCID70131552210-058-0MFCD00002479
이름 더 보기
hemelliticacidRARECHEM AL BO 0357vic.-o-xylylic acid2,3-dimethylbenzoate2,3-dimethyl-benzoicaciO-XYLENE-3-CARBOXYLIC ACIDBenzoicacid, 2,3-dimethyl-2,3-DimethylbenzoicAcid>
2,3-DiMethyl-Benzoic AcidDexmedetomidine Impurity 162,3-dimethylbenzenecarboxylic acid2,3-DimethylbenzoicacidEINECS 210-058-0Medetomidine Impurity 122,3-dimethyl benzoic acidNSC 407533
데이터베이스 식별자
- CAS
603-79-2- PubChem CID
- 11782
- DTXSID
DTXSID50209061- ChEBI
CHEBI:64823- UNII
- 7IRP8CA267
- EC Number
- 210-058-0
- Nikkaji
- J6.812H
물성
구조 계산 물성
- XLogP
- 2.8
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 154
실험 및 물리화학적 성질
SpringerMaterials PropertiesBoiling point
물리화학적 성질
- 녹는점
- 144 · 144-146 °C (lit.)
- 끓는 점
- 271.51 °C · 271.51°C (estimate)
- 밀도
- 1.0937 · 1.0937 (estimate)
- 굴절률
- 1.5188 · 1.5188 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 물리적 상태
- powder to crystal
- 산도 계수 (pKa)
- 3.771 · pKa: 3.771(25°C)
- 색상
- 흰색에서 거의 흰색
- BRN
- 971590 · 971590
- InChI
- InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)
- InChIKey
- RIZUCYSQUWMQLX-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=CC(C)=C1C
- NIST
- 2 · Benzoic acid, 2,3-dimethyl-(603-79-2)
화학적 성질
white to light yellow crystal powder
안전 및 규제
GHS 분류
GHS Classification
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 46 reports by companies from 6 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
- DG8734000
- HS 번호
- 29163990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-36/37/39-22
- 위험 등급
- IRRITANT
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도2,3-Dimethylbenzoic Acid is used as a reagent in the synthesis of pyridyl benzamides as inhibitors for the kinetoplastid Trypanosoma brucei. 2,3-Dimethylbenzoic Acid is also used as a reagent in the synthesis of 2,3-Dihydro-1H-isoindole-4-carboxylic Acid (D450070) which is a reagent used in the synthesis of aminoalkylbenzoic acid derivatives for the treatment of faintness attacks, hypokinesia, cranial disorders, neurodegenerative disorders, depression, anxiety, neuropathic pain, neuropathological disorders and sleep disorders.
일반 설명2,3-Dimethylbenzoic acid shows high binding affinity with antenna-specific odorant-binding protein of the alfalfa plant bug, Adelphocoris lineolatus.
상·하류 제품 정보
상류 원료
하류 제품
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추가 설명
정의ChEBI: A dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 3.
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