N-(3-Methylphenyl)aniline

HCID 14569

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1205-64-7
표준 SMILES: Cc1cccc(Nc2ccccc2)c1
InChIKey: TWPMMLHBHPYSMT-UHFFFAOYSA-N
분자식: C13H13N
평균 분자량: 183.25 g/mol
단동위원소 질량: 183.10479942

이름 및 식별자

우선 이름: N-(3-Methylphenyl)aniline
IUPAC: 3-methyl-N-phenylaniline
영어명: 3-Methyldiphenylamine
분자식: C13H13N
분자량: 183.25

이름 및 동의어

3-METHYLDIPHENYLAMINE1205-64-73-methyl-N-phenylanilineN-Phenyl-m-toluidineBenzenamine, 3-methyl-N-phenyl-N-Phenyl-3-methylanilineN-(3-Methylphenyl)aniline(3-methylphenyl)phenylamine3-Methyl-N-phenylbenzenamineDTXSID9044790phenyl-m-tolylamineN-(3-Methylphenyl)-N-phenylamine

이름 더 보기

MDAMDA(+/-)-MDAN-PHENYL-M-3-Methyldianiline3-two MethylanilinePhenyl-m-tolyl-amine

EINECS 214-885-8N-PHENYL-3-TOLUIDINEM-TOLUIDINE, N-PHENYL-7597YZ9367DTXCID7024790TWPMMLHBHPYSMT-UHFFFAOYSA-RefChem:826697214-885-8

데이터베이스 식별자

CAS: 1205-64-7
PubChem CID: 14569
DTXSID: DTXSID9044790
ChEMBL: CHEMBL1339734
UNII: 7597YZ9367
EC Number: 214-885-8
Nikkaji: J29.921I

물성

구조 계산 물성

XLogP: 3.8
극성 표면적: 12 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 161

실험 및 물리화학적 성질

Collision Cross Section143.2 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID9044790]

물리화학적 성질

녹는점: 30 °C · 30 °C
끓는 점: 315 °C/724 · 315 °C/724 mmHg (lit.)
밀도: 1.066 g/mL · 1.066 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.635(lit.)
인화점: 230 °F · >230 °F
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
물리적 상태: 투명한 액체
산도 계수 (pKa): 0.97 · 0.97±0.30(Predicted)
색상: 무색~황색~주황색
InChI: InChI=1S/C13H13N/c1-11-6-5-9-13(10-11)14-12-7-3-2-4-8-12/h2-10,14H,1H3
InChIKey: TWPMMLHBHPYSMT-UHFFFAOYSA-N
SMILES: C1(NC2=CC=CC=C2)=CC=CC(C)=C1
EPA: -3 · N-Phenyl-3-methylaniline (1205-64-7)

화학적 성질

brown to black liquid after melting

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
tsca: TSCA listed
HS 번호: 29214990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
기존화학 물질: 2005-3-3097
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzenamine, 3-methyl-N-phenyl-: ACTIVE

응용 분야 · 1건

용도3-methyldiphenylamine and its derivatives are widely used in the OLED devices as an organic semiconductor. Organic and polymer photovoltaics have the potential to become a flexible low-cost alternative to inorganic semiconductor-based photovoltaics[1].