5-Methylisophthalic acid

HCID 68137CAS 499-49-0

기본 정보

표준 SMILES: Cc1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: PMZBHPUNQNKBOA-UHFFFAOYSA-N
분자식: C9H8O4
평균 분자량: 180.16 g/mol
단동위원소 질량: 180.04225873

이름 및 식별자

우선 이름: 5-Methylisophthalic acid
IUPAC: 5-methylbenzene-1,3-dicarboxylic acid
영어명: 5-Methylisophthalic acid
분자식: C9H8O4
분자량: 180.16

이름 및 동의어

5-Methylisophthalic acid5-Methyl-1,3-benzenedicarboxylic acidIsophthalic acid, 5-methyl-1,3-Benzenedicarboxylic acid, 5-methyl-DTXSID50198143EINECS 207-881-2NSC 41436RefChem:103203DTXCID80120634207-881-2PMZBHPUNQNKBOA-UHFFFAOYSA-N499-49-0

이름 더 보기

uvitinic acidTIMTEC-BB SBB008429RARECHEM AL BO 15405-MethylisophthalicAcid>5-Methylisophthalic acid 97%

5-methylbenzene-1,3-dicarboxylic acidUVITIC ACIDMFCD00013986L828A4V3R65-methyl-1,3-benzoic acidSCHEMBL40661UNII-L828A4V3R65-Methylisophthalic acid, 97%

데이터베이스 식별자

CAS: 499-49-0
PubChem CID: 68137
DTXSID: DTXSID50198143
UNII: L828A4V3R6
EC Number: 207-881-2
Nikkaji: J101.876K

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 74.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 202

물리화학적 성질

녹는점: 299 · 299-303 °C(lit.)
끓는 점: 408.7 · 408.7±33.0 °C(Predicted)
밀도: 1.377 · 1.377±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 3.6 · 3.60±0.10(Predicted)
색상: White to Light yellow to Green
InChI: InChI=1S/C9H8O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKey: PMZBHPUNQNKBOA-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=CC(C)=CC(C(O)=O)=C1

화학적 성질

Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)

안전 데이터

wgk: 3
HS 번호: 29173990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도5-Methylisophthalic acid can be used in the synthesis of a La(III)–Co(II) heterometallic framework via reaction with lanthanum(III)chloride hydrate and cobalt(II)acetate under ionothermal conditions.