Acetic acid, 2-chloro-, phenylmethyl ester
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기본 정보
- CAS
140-18-1- 표준 SMILES
O=C(CCl)OCc1ccccc1- InChIKey
SOGXBRHOWDEKQB-UHFFFAOYSA-N- 분자식
- C9H9ClO2
- 평균 분자량
- 184.62 g/mol
- 단동위원소 질량
- 184.02910721
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 물성보충 중
- XLogP
- 2.6
- 극성 표면적
- 26.3 Ų
- 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
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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
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
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.
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하류 제품
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