Benzyl 4-Hydroxybenzoate (HCID 7180)

개요

Benzyl parahydroxybenzoate is a benzoate ester and a benzyl ester.

이름 및 식별자

우선 이름: Benzyl 4-Hydroxybenzoate
IUPAC: benzyl 4-hydroxybenzoate
현지명: 벤질파라벤
영어명: Benzylparaben
분자식: C14H12O3
분자량: 228.24

이름 및 동의어

Benzyl 4-hydroxybenzoate94-18-8BenzylparabenBenzyl parabenBenzyl p-hydroxybenzoateNipabenzylBenzyl TegoseptBenzyl parahydroxybenzoatep-Hydroxybenzoic acid benzyl esterBenzoic acid, 4-hydroxy-, phenylmethyl esterPhenylmethyl 4-hydroxybenzoateDTXSID9022526

이름 더 보기

벤질파라벤벤질4-하이드록시벤조에이트(INCI:벤질파라벤)POB-BZBASEPTOLNSC 8080Solbrol ZPARABEN,BUTYLBenzyl parabe

8Y41DYV4VGNSC-8080DTXCID2025264-Hydroxybenzoic acid, benzyl esterRefChem:118993202-311-9ParoseptBenzyl Parasept

데이터베이스 식별자

CAS: 94-18-8
PubChem CID: 7180
DTXSID: DTXSID9022526
ChEMBL: CHEMBL447861
ChEBI: CHEBI:34571
UNII: 8Y41DYV4VG
EC Number: 202-311-9
Nikkaji: J61.591I

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: 4
무거운 원자 수: 17
형식 전하: 0
복잡도: 238

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

Cosmetics · 2건

Cosmetic ingredients (Benzylparaben) -> CIR (Cosmetic Ingredient Review)

Antimicrobial

Endocrine DisruptorsPotential endocrine disrupting compound

Collision Cross Section158.5 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID9022526]

물리화학적 성질

녹는점: 109 · 109-112 °C(lit.)
끓는 점: 170 ℃ · 170℃
밀도: 1.1799 · 1.1799
증기압: 0 Pa · 0Pa at 25℃
굴절률: 1.5805 · 1.5805
인화점: 167 ℃ · 167℃
저장 조건: 2 · Inert atmosphere,2-8°C
용해도: 25 mg/mL, · 에탄올: 용해성25mg/mL, 투명, 무색
물리적 상태: 가루
산도 계수 (pKa): 8.18 · 8.18±0.15(Predicted)
색상: 흰색에서 거의 흰색
수용성: 92 mg/L · 92mg/L(25℃)
BRN: 2115995 · 2115995
주요 응용: 환경
화장품 원료 기능: 항균 방부제항균
InChI: 1S/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2
InChIKey: MOZDKDIOPSPTBH-UHFFFAOYSA-N
SMILES: Oc1ccc(cc1)C(=O)OCc2ccccc2
LogP: 2.185 at · 2.185 at 25℃
NIST: 4 · Benzyl 4-hydroxybenzoate(94-18-8)
EPA: 4 · Benzoic acid, 4-hydroxy-, phenylmethyl ester (94-18-8)

화학적 성질

white to light yellow fine powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 1.8% (6 of 339) of reports.

Warning

H315 (98.2%): 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 339 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: Benzoic acid, 4-hydroxy-, phenylmethyl ester

Status: Cease Manufacture Update: 04-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/17658

Benzoic acid, 4-hydroxy-, phenylmethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Parabens: Environment tier II assessment

Hazard Classes and CategoriesSkin Irrit. 2 (98.2%)

독성 정보

Toxicity Summary · 2건

The CIR Expert Panel also concluded that the available data are insufficient to support a conclusion of safety for Benzylparaben in cosmetics.

The available data are insufficient to support safety

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: DH2691000
ridadr: 3077
HS 번호: 29181990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
포장분류: III
위험 등급: IRRITANT
기존화학 물질: KE-20387
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

약리 정보

FDA Pharmacological Classification · 6건

8Y41DYV4VG

BENZYLPARABEN

Established Pharmacologic Class [EPC] - Standardized Chemical Allergen

Physiologic Effects [PE] - Increased Histamine Release

Physiologic Effects [PE] - Cell-mediated Immunity

Chemical Structure [CS] - Allergens

용도 및 제조

UsesCIR ingredient: Benzylparaben

Use ClassificationCosmetics -> Antimicrobial

General Manufacturing InformationBenzoic acid, 4-hydroxy-, phenylmethyl ester: ACTIVE

응용 분야 · 2건

용도An antimicrobial

일반 설명Benzyl 4-hydroxybenzoate (Paraben, Benzyl Paraben) is an ester of para-hydroxy benzoic acid. It has been added to various cosmetics and personal care products as a preservative. Its quantification in cosmetics has been reported by HPLC methods. Microwave assisted synthesis of benzyl 4-hydroxybenzoate by reaction between (4-hydroxybenzoic) acid and K2CO3 in presence of phase transfer catalyst has been reported. It is an endocrine disrupting chemical (EDC). It is a promising candidate for use in pharmaceutical and personal care products. Its visible-light assisted photosensitized degradation in homogeneous aqueous solution of 4,4′,4′′,4′′′-(porphine-5,10,15,20-tetrayl)tetrakis(benzenesulphonic acid) has been investigated.