Ethyl 3-hydroxybenzoate

HCID 24522CAS 7781-98-8

기본 정보

표준 SMILES: CCOC(=O)c1cccc(O)c1
InChIKey: MWSMNBYIEBRXAL-UHFFFAOYSA-N
분자식: C9H10O3
평균 분자량: 166.17 g/mol
단동위원소 질량: 166.06299418

이름 및 식별자

우선 이름: Ethyl 3-hydroxybenzoate
IUPAC: ethyl 3-hydroxybenzoate
영어명: Ethyl 3-hydroxybenzoate
분자식: C9H10O3
분자량: 166.17

이름 및 동의어

Ethyl 3-hydroxybenzoate7781-98-8Benzoic acid, 3-hydroxy-, ethyl esterDTXSID10228435EINECS 231-951-1AI3-20683NSC 32427RefChem:594982DTXCID30150926231-951-1InChI=1/C9H10O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6,10H,2H2,1HEthyl m-hydroxybenzoate

이름 더 보기

AI320683AI3 20683Between ethylAKOS BBS-00000852RARECHEM AL BI 0067Ethyl 3-hydroxybenzoEthyl 3-HydrobenzoateErlotinib Impurity 120

m-Ethoxycarbonylphenol3-Hydroxybenzoic Acid Ethyl EsterMFCD00002296m-Hydroxybenzoic acid ethyl ester3-hydroxy-benzoic acid ethyl esterETHYL-3-HYDROXYBENZOATEBenzoic acid, m-hydroxy-, ethyl esterethyl-3-hydroxy-benzoate

데이터베이스 식별자

CAS: 7781-98-8
PubChem CID: 24522
DTXSID: DTXSID10228435
EC Number: 231-951-1
Nikkaji: J47.825C

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 156

실험 및 물리화학적 성질

SpringerMaterials PropertiesDensity

FragrancesFragrance

LogP2.47

Collision Cross Section137.7 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID10228435]

물리화학적 성질

녹는점: 71 · 71-73 °C (lit.)
끓는 점: 187 · 187-188 °C/31 mmHg (lit.)
밀도: 1.068 · 1.0680
굴절률: 1.5286 · 1.5286 (estimate)
인화점: 187 · 187-188°C/31mm
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 9.19 · 9.19±0.10(Predicted)
색상: 흰색에서 밝은 노란색
수용성: 약간 용해됨
BRN: 2208566 · 2208566
InChI: 1S/C9H10O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6,10H,2H2,1H3
InChIKey: MWSMNBYIEBRXAL-UHFFFAOYSA-N
SMILES: CCOC(=O)c1cccc(O)c1
LogP: 2.47 · 2.470
NIST: 3 · Ethyl 3-hydroxybenzoate(7781-98-8)

화학적 성질

off-white crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (88.6%): 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (88.6%)

안전 데이터

wgk: 2
HS 번호: 29182900
risk_code: 22-37/38-36/37/38
hazard_code: Xn,Xi
safety_code: 36-37/39-26
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 OralSkin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Ethyl 3-hydroxybenzoate has been used in the synthesis of chiral derivatives of ethyl 3-(2-methylbutyloxy)benzoate and 4-(2-methylbutyloxy)-4′-acetylbiphenyl, via Mitsunobu reaction.

일반 설명Ethyl 3-hydroxybenzoate is a food-grade antimicrobial agent.