4-Butoxybenzoic acid

HCID 72971CAS 1498-96-0

기본 정보

표준 SMILES: CCCCOc1ccc(C(=O)O)cc1
InChIKey: LAUFPZPAKULAGB-UHFFFAOYSA-N
분자식: C11H14O3
평균 분자량: 194.23 g/mol
단동위원소 질량: 194.0942943

이름 및 식별자

우선 이름: 4-Butoxybenzoic acid
IUPAC: 4-butoxybenzoic acid
영어명: 4-N-BUTOXYBENZOIC ACID
분자식: C11H14O3
분자량: 194.23

이름 및 동의어

4-Butoxybenzoic acid1498-96-04-n-Butoxybenzoic acidp-Butoxybenzoic acidBenzoic acid, 4-butoxy-p-Butyloxybenzoic acidp-n-Butoxybenzoic acidBenzoic acid, p-butoxy-4-Butyloxybenzoic acidp-n-Butyloxybenzoic acidZS36TKQ5W4P-(BUTYLOXY)BENZOIC ACID

이름 더 보기

AKOS BBB/2584-butoxybenzoateTIMTEC-BB SBB000332RARECHEM AL BO 0489LABOTEST-BB LT00114430

4-(BUTYLOXY)BENZOIC ACIDEINECS 216-104-6NSC-60247AI3-12040P-(N-BUTOXY)BENZOIC ACIDDTXSID50164388NSC 60247RefChem:98232

데이터베이스 식별자

CAS: 1498-96-0
PubChem CID: 72971
DTXSID: DTXSID50164388
ChEMBL: CHEMBL1461767
UNII: ZS36TKQ5W4
EC Number: 216-104-6
Nikkaji: J150.374J

물성

구조 계산 물성

XLogP: 3.6
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 5
무거운 원자 수: 14
형식 전하: 0
복잡도: 171

물리화학적 성질

녹는점: 147 · 147-150 °C (lit.)
끓는 점: 290.67 °C · 290.67°C (rough estimate)
밀도: 1.113 · 1.1130 (rough estimate)
굴절률: 1.536 · 1.5360 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(가용성), DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 4.48 · 4.48±0.10(Predicted)
색상: 흰색에서 황백색까지
InChI: 1S/C11H14O3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7H,2-3,8H2,1H3,(H,12,13)
InChIKey: LAUFPZPAKULAGB-UHFFFAOYSA-N
SMILES: CCCCOc1ccc(cc1)C(O)=O

화학적 성질

BEIGE TO LIGHT BROWN CRYSTALLINE POWDER

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.