기본 정보
- 표준 SMILES
Cc1ccc(C(=O)O)cc1C- InChIKey
OPVAJFQBSDUNQA-UHFFFAOYSA-N- 분자식
- C9H10O2
- 평균 분자량
- 150.17 g/mol
- 단동위원소 질량
- 150.06807956
개요
3,4-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 3 and 4. It is functionally related to a benzoic acid. It is a conjugate acid of a 3,4-dimethylbenzoate.
이름 및 식별자
- 우선 이름
- 3,4-Dimethylbenzoic acid
- IUPAC
- 3,4-dimethylbenzoic acid
- 현지명
- 3,4-디메틸벤조산
- 영어명
- 3,4-Dimethylbenzoic acid
- 분자식
- C9H10O2
- 분자량
- 150.17
이름 및 동의어
3,4-DIMETHYLBENZOIC ACID619-04-5Benzoic acid, 3,4-dimethyl-Z2TCZ088AVDTXSID5060693CHEBI:64818RefChem:91209DTXCID2043165210-576-73,4-DiMethyl-Benzoic AcidMFCD00002524o-Xylene-4-carboxylic Acid
이름 더 보기
3,4-디메틸벤조산Xylylic acid3,4-dimethylbenzoate50G/200G/1KGAKOS BBS-00007820Paraxy lylic acidASYM-O-XYLYLIC ACIDRARECHEM AL BO 0330unsyM-o-Xylylic acid3,4-dimethyl-benzoicaci3,4-DIMETHYLBENZOICAICD
1-Carboxy-3,4-dimethylbenzeneOPVAJFQBSDUNQA-UHFFFAOYSA-4-09-00-01803 (Beilstein Handbook Reference)CS-W018150NCGC00338539-01SY001153AE-562/402078163,4-Dimethylbenzoicacid
데이터베이스 식별자
- CAS
619-04-5- PubChem CID
- 12073
- DTXSID
DTXSID5060693- ChEBI
CHEBI:64818- UNII
- Z2TCZ088AV
- EC Number
- 210-576-7
- Nikkaji
- J83.362B
물성
구조 계산 물성
- XLogP
- 2.7
- 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
LogP2.95
Solubility0.129 mg/mL
Melting Point165 °C
Physical DescriptionSolid
물리화학적 성질
- 녹는점
- 163 · 163-165 °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
- 산도 계수 (pKa)
- 4.44 · 4.44±0.10(Predicted)
- 물리적 상태
- 결정성 분말
- 색상
- 흰색에서 베이지색
- 수용성
- 129.2 mg/L · 129.2mg/L(온도 미표시)
- BRN
- 907267 · 907267
- InChI
- InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)
- InChIKey
- OPVAJFQBSDUNQA-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=C(C)C(C)=C1
- NIST
- 3 · Benzoic acid, 3,4-dimethyl-(619-04-5)
- EPA
- 3 · 3,4-Dimethylbenzoic acid (619-04-5)
화학적 성질
white to beige crystalline powder
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 12.5% (1 of 8) of reports.
Warning
H302 (12.5%): 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 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (87.5%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DG8734020
- HS 번호
- 29163900
- risk_code
- 36/37/38-22
- hazard_code
- Xi,Xn
- safety_code
- 22-24/25-37/39-26
- 스토리지 클래스
- 13 - Non Combustible Solids
화학 및 산업
약리 정보
Cellular LocationsMembrane
용도 및 제조
General Manufacturing InformationBenzoic acid, 3,4-dimethyl-: ACTIVE
응용 분야
용도3,4-Dimethylbenzoic acid (3,4-DMBA) can be used as a toxicological marker. In a study on the inhalation exposure of rats to pseudocumene (1,2,4-trimethylbenzene), 3,4-DMBA was identified as one of three dimethylbenzoic acid isomers produced by the metabolism of pseudocumene. Following hydrolysis, it was quantitatively measured in the lungs, liver, kidneys and urine, accounting for 51–62 per cent of the total DMBA isomers in urine [1]. Furthermore, it can also serve as an intermediate in organic synthesis.
상·하류 제품 정보
상류 원료
하류 제품
추가 설명
정의ChEBI: A dimethylbenzoic acid in which the two methyl groups are located at positions 3 and 4.
관련 반응
51건
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