기본 정보
- 표준 SMILES
O=C(O)C(c1ccccc1)c1ccccc1- InChIKey
PYHXGXCGESYPCW-UHFFFAOYSA-N- 분자식
- C14H12O2
- 평균 분자량
- 212.24 g/mol
- 단동위원소 질량
- 212.08372962
개요
Diphenylacetic acid is a monocarboxylic acid that is acetic acid where the methyl hydrogens have been replaced by two phenyl groups respectively. It has a role as a xenobiotic metabolite. It is functionally related to an acetic acid.
이름 및 식별자
- 우선 이름
- Diphenylacetic Acid
- IUPAC
- 2,2-diphenylacetic acid
- 현지명
- 디페닐초산
- 영어명
- 2,2-Diphenylacetic acid
- 분자식
- C14H12O2
- 분자량
- 212.24
이름 및 동의어
DIPHENYLACETIC ACID2,2-diphenylacetic acid117-34-0Diphenylethanoic acidBenzeneacetic acid, alpha-phenyl-alpha-phenylbenzeneacetic acid658NCZ0NKODTXSID0059453NSC-8742NSC-120417CHEBI:41967RefChem:588882
이름 더 보기
디페닐초산다이페닐아세트산DPAA2,2-diphenylacetateBiphenylacetic acid'LGC' (2406)iphenylaceticacidiphenyl-aceticaciRARECHEM AL BO 1083DiphenyleaceticAciddiphenylethanoicacid
DTXCID9033399204-185-0Acetic acid, diphenyl-Benzeneacetic acid, .alpha.-phenyl-MFCD00004251diphenyl acetic acidDiphenyl-acetic acidMethadone Impurity 26
데이터베이스 식별자
- CAS
117-34-0、51317-25-0- PubChem CID
- 8333
- DTXSID
DTXSID0059453- ChEMBL
CHEMBL1232181- ChEBI
CHEBI:41967- UNII
- 658NCZ0NKO
- EC Number
- 204-185-0
- Nikkaji
- J38.187J
물성
구조 계산 물성
- XLogP
- 3.1
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 207
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Organic Acids
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesDiamagnetic susceptibility
Vapor Pressure0.00000963 [mmHg]
Physical DescriptionSolid; [Merck Index] White powder; [Sigma-Aldrich MSDS]
물리화학적 성질
- 녹는점
- 147 · 147-149 °C(lit.)
- 끓는 점
- 195 °C · 195°C 25mm
- 밀도
- 1 · 1,257 g/cm3
- 증기압
- 0.001 Pa · 0.001Pa at 25℃
- 굴절률
- 1.6 · 1.6000 (estimate)
- 인화점
- 195 °C/25mm · 195°C/25mm
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 0.13 g/L · 0.13g/L
- 물리적 상태
- 결정성 분말
- 산도 계수 (pKa)
- 3.94 · 3.94(at 25℃)
- 색상
- 흰색에서 크림색을 띠는 흰색
- 수소이온지수(pH)
- 3.8 · 3.8 (H2O, 20℃)(saturated solution)
- 수용성
- 물(0.13g/L)에 약간 용해됩니다.
- Merck
- 14 · 14,3316
- BRN
- 1910978 · 1910978
- InChI
- 1S/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)
- InChIKey
- PYHXGXCGESYPCW-UHFFFAOYSA-N
- SMILES
- OC(=O)C(c1ccccc1)c2ccccc2
- LogP
- 3.17 at · 3.17 at 25℃
- NIST
- Benzeneacetic acid, «alpha»-phenyl-(117-34-0)
- EPA
- Benzeneacetic acid, .alpha.-phenyl- (117-34-0)
화학적 성질
white to creamy-white crystalline powder
안전 및 규제
GHS 분류
GHS Classification
Danger
H302 (52.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 23 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzeneacetic acid, .alpha.-phenyl-
Status: Active Update: 09-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25899
Diphenylacetic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses changes in motor activity and ataxia in oral lethal-dose studies of mice and rats; Causes changes in erythrocyte count in 26-week intermittent oral studies of rats; [RTECS] May cause irritation; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (52.2%)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- AH2515000
- 독성
- mouse,LD50,intraperitoneal,500mg/kg (500mg/kg),Farmaco, Edizione Scientifica. Vol. 13, Pg. 286, 1958.
- HS 번호
- 29163900
- risk_code
- 36/38-36/37/38
- hazard_code
- Xi
- safety_code
- 24/25-36/37-26
- 위험 등급
- IRRITANT
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzeneacetic acid, .alpha.-phenyl-: ACTIVE
응용 분야
용도Kinetic resolution of racemic 1-heteroarylalkanols by asymmetric esterification using diphenylacetic acid with pivalic anhydride and a chiral acyl-transfer catalyst is described. Molecular crystal of acridine and diphenylacetic acid and its absolute asymmetric photodecarboxylating condensation generates chirality in a two-component. The activation parameters for the racemization of a series of ortho-alkyl-substituted diphenylacetic acids are determined.
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추가 설명
정의ChEBI: A monocarboxylic acid that is acetic acid where the methyl hydrogens have been replaced by two phenyl groups respectively.
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