Phenylmalonic acid

HCID 75791CAS 2613-89-0

기본 정보

표준 SMILES: O=C(O)C(C(=O)O)c1ccccc1
InChIKey: WWYDYZMNFQIYPT-UHFFFAOYSA-N
분자식: C9H8O4
평균 분자량: 180.16 g/mol
단동위원소 질량: 180.04225874

이름 및 식별자

우선 이름: Phenylmalonic acid
IUPAC: 2-phenylpropanedioic acid
영어명: Phenylmalonic acid
분자식: C9H8O4
분자량: 180.16

이름 및 동의어

Phenylmalonic acid2613-89-02-Phenylmalonic acidPropanedioic acid, 2-phenyl-RU7819192EX195E1GNSC-27164NSC-41697RU-78191RefChem:861757220-044-62-phenylpropanedioic acid

이름 더 보기

PhenylmalonicPhenylMalonic aciRARECHEM AL BE 1370PhenylmalonicAcid>PHENYLPROPANEDIOC ACIDphenyl-propanedioicaciPhenylmalonic acid,99%

Propanedioic acid, phenyl-Malonic acid, phenyl-phenylpropanedioic acidMFCD00004253alpha-Carboxyphenylacetic acid.alpha.-Carboxyphenylacetic acidNSC 41697Phenylmalonicacid

데이터베이스 식별자

CAS: 2613-89-0
PubChem CID: 75791
DTXSID: DTXSID5062552
ChEMBL: CHEMBL78794
UNII: 92EX195E1G
EC Number: 220-044-6
Nikkaji: J153H

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 74.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 192

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Organic Acids

DrugsPharmaceuticals -> Listed in ZINC15

Physical DescriptionWhite odorless powder; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 149 · 149-152 °C (dec.)(lit.)
끓는 점: 272.96 °C · 272.96°C (rough estimate)
밀도: 1.2933 · 1.2933 (rough estimate)
굴절률: 1.45 · 1.4500 (estimate)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 1 · pK1:2.58;pK2:5.03 (25°C)
색상: 흰색에서 거의 흰색
수용성: 녹는
BRN: 2048729 · 2048729
InChI: 1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)
InChIKey: WWYDYZMNFQIYPT-UHFFFAOYSA-N
SMILES: OC(=O)C(C(O)=O)c1ccccc1
EPA: Propanedioic acid, phenyl- (2613-89-0)

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

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Mandelic acid and Phenylacetic acid.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 2917399590
risk_code: 36/37/38-41-22
hazard_code: Xi,Xn
safety_code: 26-36-24/25
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationPropanedioic acid, 2-phenyl-: ACTIVE

응용 분야

용도Phenylmalonic Acid is used as the starting material in the synthesis of Sodium Indanylcarbinicillin (S635000); a compound which has been shown to reduce blood pressure in mammals and also has been used as a β-lactam antibiotic.