3,4,5-Trimethylphenol

HCID 10696

기본 정보

CAS: 527-54-8
표준 SMILES: Cc1cc(O)cc(C)c1C
InChIKey: FDQQNNZKEJIHMS-UHFFFAOYSA-N
분자식: C9H12O
평균 분자량: 136.19 g/mol
단동위원소 질량: 136.088815

개요

3,4,5-trimethylphenol is a phenol that consists of 1,2,3-trimethylbenzene having a single phenolic hydroxy substituent located at position 5. It derives from a hydride of a 1,2,3-trimethylbenzene.

이름 및 식별자

우선 이름: 3,4,5-Trimethylphenol
IUPAC: 3,4,5-trimethylphenol
영어명: 3,4,5-Trimethylphenol
분자식: C9H12O
분자량: 136.19

이름 및 동의어

3,4,5-TRIMETHYLPHENOL527-54-8Phenol, 3,4,5-trimethyl-3,4,5-Hemimellitenol1-Hydroxy-3,4,5-trimethylbenzene5-Hydroxy-1,2,3-trimethylbenzeneUNII-8S1I71213XEINECS 208-418-7NSC 65648NSC-656488S1I71213XDTXSID2060175

이름 더 보기

3,4,5-trimethyl-phenoC17883800 3,4,5-Trimethylphenol3,4,5-Trimethylphenol in Methanol3,4,5-TRIMETHYLPHENOL PESTANAL

CHEBI:38896RefChem:90947DTXCID7041257208-418-7FDQQNNZKEJIHMS-UHFFFAOYSA-NInChI=1/C9H12O/c1-6-4-9(10)5-7(2)8(6)3/h4-5,10H,1-3HMFCD00002305SYM-Hemellitenol

데이터베이스 식별자

CAS: 527-54-8
PubChem CID: 10696
DTXSID: DTXSID2060175
ChEBI: CHEBI:38896
UNII: 8S1I71213X
EC Number: 208-418-7
Nikkaji: J101.200B

물성

구조 계산 물성

XLogP: 3
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 99.3

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

물리화학적 성질

녹는점: 94 · 94-98 °C
끓는 점: 251.8 °C · 251.8°C
밀도: 0.9809 · 0.9809 (estimate)
굴절률: 1.5084 · 1.5084 (estimate)
산도 계수 (pKa): 1 · pK1:10.25 (25°C)
BRN: 1907246 · 1907246
Henry's Law Constant: 3.4 · 3.4×101 mol/(m3Pa) at 25℃, Mackay et al. (2006)
InChI: 1S/C9H12O/c1-6-4-9(10)5-7(2)8(6)3/h4-5,10H,1-3H3
InChIKey: FDQQNNZKEJIHMS-UHFFFAOYSA-N
SMILES: Cc1cc(O)cc(C)c1C
LogP: 2.911 · 2.911 (est)
EPA: 3 · 3,4,5-Trimethylphenol (527-54-8)

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Corr. 1B (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: UN 2430 8/PG 3
risk_code: 34
hazard_code: C
safety_code: 26-28-36/37/39-45
포장분류: III
위험 등급: 8
Hazard Classifications: Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

용도 및 제조

General Manufacturing InformationPhenol, 3,4,5-trimethyl-: INACTIVE

응용 분야

일반 설명Photochemical properties of 3,4,5-trimethylphenol in β-cyclodextrin complexes were studied.

공급사34 곳

合肥曼奇诺生物医药技术有限公司19719236623 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Syntechem Co.,Ltd[email protected]

上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]

阿法埃莎（中国）化学有限公司400-6106006 · [email protected]

화합물 노트

불러오는 중…

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 527-54-8
표준 SMILES: Cc1cc(O)cc(C)c1C
InChIKey: FDQQNNZKEJIHMS-UHFFFAOYSA-N
분자식: C9H12O
평균 분자량: 136.19 g/mol
단동위원소 질량: 136.088815

개요

3,4,5-trimethylphenol is a phenol that consists of 1,2,3-trimethylbenzene having a single phenolic hydroxy substituent located at position 5. It derives from a hydride of a 1,2,3-trimethylbenzene.