3-(4-Carboxyphenyl)propionic Acid

HCID 854054CAS 38628-51-2

기본 정보

표준 SMILES: O=C(O)CCc1ccc(C(=O)O)cc1
InChIKey: QSPCOYVUYYFWAU-UHFFFAOYSA-N
분자식: C10H10O4
평균 분자량: 194.18 g/mol
단동위원소 질량: 194.0579088

이름 및 식별자

우선 이름: 3-(4-Carboxyphenyl)propionic Acid
IUPAC: 4-(2-carboxyethyl)benzoic acid
영어명: 3-(4-CARBOXYPHENYL)PROPIONIC ACID
분자식: C10H10O4
분자량: 194.18

이름 및 동의어

38628-51-23-(4-Carboxyphenyl)propionic acidDTXSID40357540RefChem:274442DTXCID40308597627-411-34-(2-carboxyethyl)benzoic Acid3-(4-CARBOXYPHENYL)PROPANOIC ACIDMFCD00016560Benzenepropanoic acid, 4-carboxy-4-Carboxyhydrocinnamic acidF9995-0938

이름 더 보기

9854-carboxy-Octrizole ≥Gly-Tyr-OH ≥DL-Leucine ≥Dodec-1-yne ≥L-Thiaproline ≥Lithium oxide ≥3-Acetylthiophene &ge

AC-50693-(4-Carboxyphenyl)propionic acid, 97%CS-0003853EN300-1462514-(2-Carboxyethyl)benzoicacid3-(4-CarboxypheCarboxyphenylpropionicacidSCHEMBL264975

데이터베이스 식별자

CAS: 38628-51-2
PubChem CID: 854054
DTXSID: DTXSID40357540
EC Number: 627-411-3
Nikkaji: J208.241A

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: 216

물리화학적 성질

녹는점: 289 · 289-293 °C (lit.)
끓는 점: 406.1 · 406.1±28.0 °C(Predicted)
밀도: 1.33 · 1.330±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 4.27 · 4.27±0.10(Predicted)
색상: 흰색에서 밝은 노란색
BRN: 3271796 · 3271796
InChI: 1S/C10H10O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H,11,12)(H,13,14)
InChIKey: QSPCOYVUYYFWAU-UHFFFAOYSA-N
SMILES: OC(=O)CCc1ccc(cc1)C(O)=O

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 44 reports by companies from 4 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
HS 번호: 29173990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도3-(4-Carboxyphenyl)propionic acid may be used as a bridging ligand in the preparation of nickel(II) complexes, [Ni(4,4-bpy)(H2O)4]n·n(cpp)·0.5nH2O and [Ni(cpp)(4,4-bpy)(H2O)2]n [4, 4-bpy = 4, 4-bipyridine, H2cpp = 3-(4-carboxyphenyl)propionic acid].

일반 설명3-(4-Carboxyphenyl)propionic acid, also known as 4-(2-carboxyethyl)benzoic acid, is an organic building block that can be used in chemical synthesis. Its density at 40.14°C is 1.1403g/ml.