Acetic acid, 2-chloro-, phenylmethyl ester (HCID 8786)

이름 및 식별자

우선 이름: Acetic acid, 2-chloro-, phenylmethyl ester
IUPAC: benzyl 2-chloroacetate
영어명: Benzyl 2-chloroacetate
분자식: C9H9ClO2
분자량: 184.62

이름 및 동의어

Benzyl monochloracetateAcetic acid, chloro-, phenylmethyl esterMonochloroacetateChloroacetic acid, benzyl esterAcetic acid, 2-chloro-, phenylmethyl esterBenzyl-alpha-chloroacetatePHENYLMETHYL CHLOROACETATEAcetic acid, chloro-, benzyl esterAI3-18343NSC 8061phenylmethyl 2-chloroacetateEINECS 205-400-0

이름 더 보기

AKOS B029322benzyl chloracetateBenzyl 2-chloroacetaBENZYL-(CHLORACETAT)benzylmonochloracetateBenzyl 2-chloroacetatevBenzyl chloroacetate 99%

BRN 2091502SOGXBRHOWDEKQB-UHFFFAOYSA-4-06-00-02264 (Beilstein Handbook Reference)RefChem:552133205-400-0InChI=1/C9H9ClO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2benzyl 2-chloroacetateBenzyl chloroacetate

데이터베이스 식별자

CAS: 140-18-1
PubChem CID: 8786
DTXSID: DTXSID8059689
UNII: B52EJ32AB5
EC Number: 205-400-0
Nikkaji: J54.189C

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 4
무거운 원자 수: 12
형식 전하: 0
복잡도: 141

실험 및 물리화학적 성질

SpringerMaterials PropertiesOptical coefficient

물리화학적 성질

끓는 점: 90 °C/1 · 90 °C/1 mmHg (lit.)
밀도: 1.215 g/mL · 1.215 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.525(lit.)
인화점: 230 °F · >230 °F
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: 투명한 액체
Specific Gravity: 1.215 · 1.215
색상: 오일과 같은 색상
수용성: 불용성
InChI: 1S/C9H9ClO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey: SOGXBRHOWDEKQB-UHFFFAOYSA-N
SMILES: ClCC(=O)OCc1ccccc1
EPA: Acetic acid, chloro-, phenylmethyl ester (140-18-1)

화학적 성질

Benzyl 2-chloroacetate is a colorless, slightly viscous liquid. Insoluble in water, soluble in alcohol and oils. Sp.Gr = 1.22. Mild, Jasmin-type odor, floral-fruity, of considerable tenacity.

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): 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 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: Acetic acid, chloro-, phenylmethyl ester

Status: Active Update: 03-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/19644

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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: AF8750000
독성: LDLo ipr-mus: 500 mg/kg CBCCT* 8,99,56
HS 번호: 29154000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

General Manufacturing InformationAcetic acid, 2-chloro-, phenylmethyl ester: INACTIVE

응용 분야 · 2건

용도Benzyl chloroacetate may be used:in the synthesis of monoesters of phosphonoacetic acidin the synthesis of N-benzoyl-glycyl- hydroxyl acetic acid, ester substrate for carboxypeptidase Y catalyzed peptide synthesisas reagent in the total syntheses of the (±)-di-O-methyl ethers of the norlignans sequirin-A, agatharesinol, and hinokiresinol, and of (±)-tri-O-methyl sequirin-E

일반 설명Benzyl chloroacetate is an ester. Could find usc in Jasmin, Lilac. Appleblossom fragrances, particularly for soap, where this ester has greater fixative effect than the Benzyl acetate. However, this ester must be absolutely acid-free to be permitted or recommended for use in any cosmetic product. The acid is highly corrosive. Older odor-descriptions of this ester seem to indicate that the product has not always been very pure.