2,5-Dimethylbenzoic acid (HCID 11892)

개요

2,5-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 5. It is functionally related to a benzoic acid. It is a conjugate acid of a 2,5-dimethylbenzoate.

이름 및 식별자

우선 이름: 2,5-Dimethylbenzoic acid
IUPAC: 2,5-dimethylbenzoic acid
현지명: 2,5-디메틸벤조산
영어명: 2,5-Dimethylbenzoic acid
분자식: C9H10O2
분자량: 150.17

이름 및 동의어

2,5-DIMETHYLBENZOIC ACID610-72-0Benzoic acid, 2,5-dimethyl-Isoxylic acid2,5-DiMethyl-Benzoic Acid2-Carboxy-1,4-dimethylbenzeneRKE5PMK0H62,5-dimethylbenzenecarboxylic acidEINECS 210-235-2DTXSID2060591CHEBI:64825RefChem:444569

이름 더 보기

2,5-디메틸벤조산P-XYLYLIC ACIDTIMTEC-BB SBB008434RARECHEM AL BO 00342,5-dimethylbenzoateOTAVA-BB BB7019091163LABOTEST-BB LT011482772,5-dimethyl-benzoicaci

DTXCID7042938210-235-22,5-Dimethyl benzoic acidMFCD000024822,5-Dimethylbenzoicacidp-Xylene-2-carboxylic AcidUNII-RKE5PMK0H62-Carboxy-1,4-dimethylbenzene; Isoxylic Acid; 2,5-Dimethyl-benzoic Acid;

데이터베이스 식별자

CAS: 610-72-0
PubChem CID: 11892
DTXSID: DTXSID2060591
ChEBI: CHEBI:64825
UNII: RKE5PMK0H6
EC Number: 210-235-2
Nikkaji: J99.992J

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: 154

실험 및 물리화학적 성질

SpringerMaterials PropertiesBoiling point

물리화학적 성질

녹는점: 132 · 132-134 °C (lit.)
끓는 점: 268 °C · 268 °C (lit.)
밀도: 1 · 1,069 g/cm3
굴절률: 1.5188 · 1.5188 (estimate)
인화점: 268 °C · 268°C subl.
저장 조건: Sealed in dry,Room Temperature
용해도: 용해도 - 메탄올의 경우 매우 희미한 탁도입니다.
산도 계수 (pKa): 3.99 · pKa: 3.990(25°C)
물리적 상태: 결정성 분말
색상: 흰색에서 황백색까지
수용성: 0.18 g/L · 0.18g/L(25℃)
BRN: 971588 · 971588
InChI: 1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKey: XZRHNAFEYMSXRG-UHFFFAOYSA-N
SMILES: Cc1ccc(C)c(c1)C(O)=O
NIST: 2 · Benzoic acid, 2,5-dimethyl-(610-72-0)
EPA: 2 · Benzoic acid, 2,5-dimethyl- (610-72-0)

화학적 성질

white to off-white 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 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
tsca: TSCA listed
HS 번호: 29163990
risk_code: 36/37/38-22
hazard_code: Xi
safety_code: 26-36-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzoic acid, 2,5-dimethyl-: INACTIVE

응용 분야

용도2,5-Dimethylbenzoic acid was used in the synthesis of new derivatives of [24]paracyclophane. It was used as starting reagent in the synthesis of methyl 2,5-dimethylbenzoate.

일반 설명2,5-Dimethylbenzoic acid is a metabolite of pseudocumene (1,2,4-trimethylbenzene).