m-Phenylenediacetic acid

HCID 29788

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 19806-17-8
표준 SMILES: O=C(O)Cc1cccc(CC(=O)O)c1
InChIKey: GDYYIJNDPMFMTB-UHFFFAOYSA-N
분자식: C10H10O4
평균 분자량: 194.18 g/mol
단동위원소 질량: 194.0579088

이름 및 식별자

우선 이름: m-Phenylenediacetic acid
IUPAC: 2-[3-(carboxymethyl)phenyl]acetic acid
영어명: 1,3-Phenylenediacetic acid
분자식: C10H10O4
분자량: 194.18

이름 및 동의어

19806-17-82,2'-(1,3-Phenylene)diacetic acid1,3-Phenylenediacetic acidm-Phenylenediacetic acid1,3-Benzenediacetic acidm-Benzenediacetic acidACETIC ACID, 2,2'-(m-PHENYLENE)DI-ZQX9GRV3OOEINECS 243-332-3NSC 75867BRN 2616749(3-carboxymethylphenyl)acetic acid

이름 더 보기

1,3-Acetic acidRARECHEM AL BO 0129M-PHENYLENDIACETIC ACIDBenzene-1,3-diacetic acid1,3-Benzenebisacetic acid1,3-Benzenebis(acetic acid)

1,3-Benzenediacetic acid (9CI)NSC-75867DTXSID60173527RefChem:800387DTXCID5096018243-332-32-[3-(carboxymethyl)phenyl]acetic acidMFCD00004341

데이터베이스 식별자

CAS: 19806-17-8
PubChem CID: 29788
DTXSID: DTXSID60173527
ChEMBL: CHEMBL1161933
UNII: ZQX9GRV3OO
EC Number: 243-332-3
Nikkaji: J3.786I

물성

구조 계산 물성

XLogP: 1
극성 표면적: 74.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 14
형식 전하: 0
복잡도: 202

물리화학적 성질

녹는점: 175 · 175-177 °C (lit.)
끓는 점: 290.62 °C · 290.62°C (rough estimate)
밀도: 1.2534 · 1.2534 (rough estimate)
굴절률: 1.543 · 1.5430 (estimate)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 미세 결정성 분말
산도 계수 (pKa): 3.93 · 3.93±0.10(Predicted)
색상: 흰색에서 밝은 노란색
수용성: 물에 약간 용해됩니다. 메탄올의 용해도는 거의 투명합니다.
BRN: 2616749 · 2616749
InChI: InChI=1S/C10H10O4/c11-9(12)5-7-2-1-3-8(4-7)6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
InChIKey: GDYYIJNDPMFMTB-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=CC(CC(O)=O)=C1

화학적 성질

WHITE TO LIGHT YELLOW FINE 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 45 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 (100%)

안전 데이터

wgk: 3
rtecs: AJ2780000
독성: mouse,LD50,intravenous,178mg/kg (178mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00636,
HS 번호: 29173990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도In order to establish defined biomacromolecular systems for mineralised tissue applications, type I collagen was functionalised with 1,3-phenylenediacetic acid (Ph) and investigated at the molecular, macroscopic and functional levels. The solvothermal reactions of 1,2-bis(imidazol-1-yl)ethane (bime), 1,3-phenylenediacetic acid, 1,4-phenylenediacetic acid), 1,2-phenylenediacetic acid with different metal ions gave rise to four novel helical coordination polymers.