4-히드록시디페닐아민

4-Hydroxydiphenylamine

HCID 31208CAS 122-37-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Oc1ccc(Nc2ccccc2)cc1
InChIKey: JTTMYKSFKOOQLP-UHFFFAOYSA-N
분자식: C12H11NO
평균 분자량: 185.22 g/mol
단동위원소 질량: 185.08406397

개요

4-Hydroxydiphenylamine is primary aromatic intermediate in the degradation of 6PPD.

이름 및 식별자

우선 이름: 4-Hydroxydiphenylamine
IUPAC: 4-anilinophenol
현지명: 4-히드록시디페닐아민
영어명: 4-Hydroxydiphenylamine
분자식: C12H11NO
분자량: 185.22

이름 및 동의어

4-Hydroxydiphenylamine4-(phenylamino)phenol4-Anilinophenolp-AnilinophenolPhenol, 4-(phenylamino)-p-Hydroxydiphenylaminep-Oxydiphenylamine4-PhenylaminophenolN-Phenyl-p-aminophenolPhenyl-p-aminophenolp-HydroxydifenylaminVTI 1

이름 더 보기

4-히드록시디페닐아민4-Oxydiphenylaminevti1VTI2VTI1LVTI1L1v-SNAREvti1-rp1VTI1-LIKE

Phenol, p-anilino-Diphenylamine, 4-hydroxy-p-(Phenylamino)phenolpara-HydroxydifenylaminN-(4-hydroxyphenyl)anilinep-Hydroxydifenylamin [Czech]NSC 1543para-Hydroxydifenylamin [Czech]

데이터베이스 식별자

CAS: 122-37-2
PubChem CID: 31208
DTXSID: DTXSID5037739
ChEMBL: CHEMBL1885160
ChEBI: CHEBI:233240
UNII: AYK489T98N
EC Number: 204-538-9
Nikkaji: J5.354F

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 32.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 158

실험 및 물리화학적 성질

PesticidesPesticide (4-Hydroxydiphenylamine) -> USDA PDB

LogP2.82

Melting Point73 °C

Physical DescriptionSolid

Collision Cross Section140.4 Å² [M]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID5037739]

물리화학적 성질

녹는점: 67 · 67-73°C
끓는 점: 190 °C · 190°C
밀도: 1.0936 · 1.0936 (rough estimate)
굴절률: 1.53 · 1.5300 (estimate)
인화점: 209 °C · 209°C
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: 10 mg/mlPBS · Ethanol: Soluble: =10 mg/mlPBS (pH 7.2): Soluble: =10 mg/ml
물리적 상태: powder to lump
산도 계수 (pKa): 10.46 · 10.46±0.13(Predicted)
색상: 회색의 벗겨지는 고체
BRN: 511942 · 511942
InChI: InChI=1S/C12H11NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13-14H
InChIKey: JTTMYKSFKOOQLP-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(NC2=CC=CC=C2)C=C1
NIST: 4 · Phenol, 4-(phenylamino)-(122-37-2)
EPA: 4 · Phenol, 4-(phenylamino)- (122-37-2)

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 11.4% (13 of 114) of reports.

Danger

H312 (36%): Harmful in contact with skin [Warning Acute toxicity, dermal]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 114 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: Phenol, 4-(phenylamino)-

Status: Active Update: 18-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22038

Hazard Classes and CategoriesAcute Tox. 4 (36%)

안전 데이터

tsca: TSCA listed
rtecs: SJ6950000
ridadr: UN2811
독성: LD50 oral in rat: 3300mg/kg
HS 번호: 29222990
risk_code: 37/38-41-22-21
hazard_code: Xn
safety_code: 26-36/37/39-36/39
포장분류: III
위험 등급: 6.1

화학 및 산업

약리 정보

Cellular LocationsMembrane

용도 및 제조

General Manufacturing InformationPhenol, 4-(phenylamino)-: ACTIVE

응용 분야

용도4-Hydroxydiphenylamine is used as a reactant in the preparation of iron methylisopropylglyoxime dimethylpyridine/dimethylaminopyridine/phenylaminophenol/imidazolidone complexes.