3,5-비스-부틸살리실산

3,5-Bis(1,1-dimethylethyl)-2-hydroxybenzoic acid

HCID 88208CAS 19715-19-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)(C)c1cc(C(=O)O)c(O)c(C(C)(C)C)c1
InChIKey: ZWQBZEFLFSFEOS-UHFFFAOYSA-N
분자식: C15H22O3
평균 분자량: 250.33 g/mol
단동위원소 질량: 250.15689456

개요

structure given in first source; RN given refers to parent cpd

이름 및 식별자

우선 이름: 3,5-Bis(1,1-dimethylethyl)-2-hydroxybenzoic acid
IUPAC: 3,5-ditert-butyl-2-hydroxybenzoic acid
현지명: 3,5-비스-부틸살리실산
영어명: 3,5-Bis-tert-butylsalicylic acid
분자식: C15H22O3
분자량: 250.33

이름 및 동의어

19715-19-63,5-Bis-tert-butylsalicylic acid3,5-Di-tert-butylsalicylic acid3,5-bis(1,1-dimethylethyl)-2-hydroxybenzoic acid3PJC5F5D4TDTXSID2066519RefChem:4865903,5-DTBSADTXCID9036143243-246-63,5-Di-tert-butyl-2-hydroxybenzoic AcidBenzoic acid, 3,5-bis(1,1-dimethylethyl)-2-hydroxy-

이름 더 보기

3,5-비스-부틸살리실산DTBS3,5-Di-Tert-ButylRARECHEM AL BE 04413,5-Bis-tert-butylsadibutylsalicylicacid3,5-DibutylsalicylicacidDi-tert-butylsalicylic acid

MFCD000590583,5-Ditertbutyl salicylic acid3,5-ditert-butyl-2-hydroxybenzoic acidCS-0154923Benzoic acid, 3,5-bis(1,1-dimethylethyl)hydroxy-3,5-di-t-butylsalicylic acid3,5-Bis-tert-butylsalicylicacid3,5-tert-Dibutyl salicylic acid

데이터베이스 식별자

CAS: 19715-19-6
PubChem CID: 88208
DTXSID: DTXSID2066519
UNII: 3PJC5F5D4T
EC Number: 243-246-6
Nikkaji: J71.708H

물성

구조 계산 물성

XLogP: 6.6
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 18
형식 전하: 0
복잡도: 309

실험 및 물리화학적 성질

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 157 · 157-162 °C (lit.)
끓는 점: 335.6 · 335.6±42.0 °C(Predicted)
밀도: 1.07 · 1.070±0.06 g/cm3(Predicted)
인화점: 179 °C · 179 °C
저장 조건: Inert atmosphere,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: 가루
산도 계수 (pKa): 3.34 · 3.34±0.14(Predicted)
색상: 미색부터 베이지까지
InChI: InChI=1S/C15H22O3/c1-14(2,3)9-7-10(13(17)18)12(16)11(8-9)15(4,5)6/h7-8,16H,1-6H3,(H,17,18)
InChIKey: ZWQBZEFLFSFEOS-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(C(C)(C)C)=CC(C(C)(C)C)=C1O
EPA: 3 · Benzoic acid, 3,5-bis(1,1-dimethylethyl)-2-hydroxy- (19715-19-6)

화학적 성질

Off-white to beige powder

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H302 (97.6%): 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)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H302: Harmful if swallowed [Warning Acute toxicity, oral]

유해성 정보

Hazard Classes and Categories · 2건

Acute Tox. 4 (97.6%)

Acute toxicity (Oral) - Category 4

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29182900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
기존화학 물질: KE-02960
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzoic acid, 3,5-bis(1,1-dimethylethyl)-2-hydroxy-: ACTIVE

응용 분야 · 1건

용도3,5-Di-tert-butylsalicylic acid was used to study long wavelength fluorescence emission of 3,5-Di-tert-butylsalicylic acid in a variety of organic solvents. It was also used to catalyze the reaction between aldehydes and silyl ketene acetals.