4-TERT-부틸페녹시아세트산

2-(4-Tert-butylphenoxy)acetic acid

HCID 15718CAS 1798-04-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)(C)c1ccc(OCC(=O)O)cc1
InChIKey: FBIGAJNVRFKBJL-UHFFFAOYSA-N
분자식: C12H16O3
평균 분자량: 208.25 g/mol
단동위원소 질량: 208.10994437

개요

(4-tert-Butyl-phenoxy)-acetic acid is a monocarboxylic acid.

이름 및 식별자

우선 이름: 2-(4-Tert-butylphenoxy)acetic acid
IUPAC: 2-(4-tert-butylphenoxy)acetic acid
현지명: 4-TERT-부틸페녹시아세트산
영어명: 4-tert-Butylphenoxyacetic acid
분자식: C12H16O3
분자량: 208.25

이름 및 동의어

2-(4-tert-butylphenoxy)acetic acidRefChem:458354681-568-21798-04-54-TERT-BUTYLPHENOXYACETIC ACID(4-Tert-butylphenoxy)acetic acid2-(4-(tert-Butyl)phenoxy)acetic acid(4-tert-Butyl-phenoxy)-acetic acid(p-tert-Butylphenoxy)acetic acidAcetic acid, 2-[4-(1,1-dimethylethyl)phenoxy]-MFCD00021758Acetic acid, [4-(1,1-dimethylethyl)phenoxy]-

이름 더 보기

4-TERT-부틸페녹시아세트산NSC 8481TAC acidAKOS B006491AKOS BBB/265ART-CHEM-BB B006491LABOTEST-BB LT01143377P-(TERT-BUTYL)PHENOXYACETIC ACID

p-tert-Butylphenoxyacetic acidp-t-butylphenoxyacetic acid2-[4-(tert-butyl)phenoxy]acetic acidMLS0007378952-[4-(1,1-Dimethylethyl)phenoxy]acetic acidSMR0000713024-t-butylphenoxyacetic acidCambridge id 6771050

데이터베이스 식별자

CAS: 1798-04-5
PubChem CID: 15718
DTXSID: DTXSID50170863
ChEMBL: CHEMBL435539
ChEBI: CHEBI:186680
EC Number: 681-568-2
Nikkaji: J460.752J

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 15
형식 전하: 0
복잡도: 209

물리화학적 성질

녹는점: 96 °C · 96 °C(lit.)
끓는 점: 325.4 · 325.4±25.0 °C(Predicted)
밀도: 1.088 · 1.088±0.06 g/cm3(Predicted)
저장 조건: 2 · Storage temp. 2-8°C
용해도: 난용성 (0.56 g/L) (25°C), Calc.
산도 계수 (pKa): 3.22 · 3.22±0.10(Predicted)
BRN: 2368208 · 2368208
InChI: InChI=1S/C12H16O3/c1-12(2,3)9-4-6-10(7-5-9)15-8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
InChIKey: FBIGAJNVRFKBJL-UHFFFAOYSA-N
SMILES: C(O)(=O)COC1=CC=C(C(C)(C)C)C=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (97.8%): 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.