2-페닐-5-메틸-1,3-디옥산-5-카르복실산

5-Methyl-2-phenyl-1,3-dioxane-5-carboxylic acid

HCID 704798CAS 207850-04-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC1(C(=O)O)COC(c2ccccc2)OC1
InChIKey: WDSCTZOPHREENN-UHFFFAOYSA-N
분자식: C12H14O4
평균 분자량: 222.24 g/mol
단동위원소 질량: 222.08920893

이름 및 식별자

우선 이름: 5-Methyl-2-phenyl-1,3-dioxane-5-carboxylic acid
IUPAC: 5-methyl-2-phenyl-1,3-dioxane-5-carboxylic acid
현지명: 2-페닐-5-메틸-1,3-디옥산-5-카르복실산
영어명: 2-Phenyl-5-methyl-1,3-dioxane-5-carboxylic acid
분자식: C12H14O4
분자량: 222.24

이름 및 동의어

5-methyl-2-phenyl-1,3-dioxane-5-carboxylic acid207850-04-2DTXSID80351608RefChem:304071DTXCID20302674MFCD029334335-METHYL-2-PHENYL-[1,3]DIOXANE-5-CARBOXYLIC ACID1,3-Dioxane-5-carboxylic acid, 5-methyl-2-phenyl-5-methyl-2-phenyl-1,3-dioxinane-5-carboxylic acidSCHEMBL1847228WDSCTZOPHREENN-UHFFFAOYSA-NALBB-023072

이름 더 보기

2-페닐-5-메틸-1,3-디옥산-5-카르복실산2-Phenyl-5-methyl-1,3-dioxane-5-carboxylic acid

SBB071536STK149359AKOS001748141LS-07188ST4064624CS-0217359H338185-methyl-2-phenyl-1,3-dioxane-5-carboxylicacid

데이터베이스 식별자

CAS: 207850-04-2
PubChem CID: 704798
DTXSID: DTXSID80351608
EC Number: 986-625-8
Nikkaji: J967.934K

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 55.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 16
형식 전하: 0
복잡도: 250

물리화학적 성질

녹는점: 185 · 185-187 °C
끓는 점: 380.7 · 380.7±42.0 °C(Predicted)
밀도: 1.211 · 1.211±0.06 g/cm3(Predicted)
산도 계수 (pKa): 3.87 · 3.87±0.40(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.