Benzoic acid, 5-chloro-2-hydroxy-, methyl ester
기본 정보
- CAS
4068-78-4- 표준 SMILES
COC(=O)c1cc(Cl)ccc1O- InChIKey
KJWHRMZKJXOWFC-UHFFFAOYSA-N- 분자식
- C8H7ClO3
- 평균 분자량
- 186.59 g/mol
- 단동위원소 질량
- 186.0083718
개요
Methyl 5-chloro-2-hydroxybenzoate is a member of phenols and a benzoate ester. It is functionally related to a salicylic acid.
이름 및 식별자
- 우선 이름
- Benzoic acid, 5-chloro-2-hydroxy-, methyl ester
- IUPAC
- methyl 5-chloro-2-hydroxybenzoate
- 영어명
- Methyl 5-chloro-2-hydroxybenzoate
- 분자식
- C8H7ClO3
- 분자량
- 186.59
이름 및 동의어
Methyl 5-chloro-2-hydroxybenzoate4068-78-4Methyl 5-chlorosalicylateBenzoic acid, 5-chloro-2-hydroxy-, methyl esterM84L29Z8QRSalicylic acid, 5-chloro-, methyl esterEINECS 223-778-5NSC 85495NSC-85495DTXSID5063283RefChem:566119DTXCID3039797
이름 더 보기
BUTTPARK 34\07-98RARECHEM AL BF 0041oro-2-hydroxybenzoateLABOTEST-BB LT000336115-CHLORO METHYLSALICYLATEMethylparaben Impurity 47METHYL 5-CHLOROSALICYLATE 97%Methyl 2-hydroxy-5-chlorobenzoate
Salicylic acid, 5-chloro-, methyl ester (8CI)223-778-5MFCD00016461Methyl 5-chloro-2-hydroxyebenzoatemethyl 5-chloro-2-hydroxy-benzoate5-Chloro-2-hydroxy-benzoicAcidMethylEster-13C,d35-Chloro-2-hydroxy-benzoic Acid Methyl Ester-13C,d35-CHLORO-2-HYDROXYBENZOIC ACID METHYL ESTER
데이터베이스 식별자
- CAS
4068-78-4- PubChem CID
- 77684
- DTXSID
DTXSID5063283- ChEBI
CHEBI:194865- UNII
- M84L29Z8QR
- EC Number
- 223-778-5
- Nikkaji
- J217.875C
물성
구조 계산 물성
- XLogP
- 3.6
- 극성 표면적
- 46.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 172
물리화학적 성질
- 녹는점
- 46 · 46-50 °C(lit.)
- 끓는 점
- 266.91 °C · 266.91°C (rough estimate)
- 밀도
- 1.3245 · 1.3245 (rough estimate)
- 굴절률
- 1.525 · 1.5250 (estimate)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 산도 계수 (pKa)
- 9.31 · 9.31±0.18(Predicted)
- 물리적 상태
- 고체
- 색상
- 옅은 노랑
- InChI
- 1S/C8H7ClO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3
- InChIKey
- KJWHRMZKJXOWFC-UHFFFAOYSA-N
- SMILES
- COC(=O)c1cc(Cl)ccc1O
- EPA
- 5 · Benzoic acid, 5-chloro-2-hydroxy-, methyl ester (4068-78-4)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 2.3% (1 of 44) of reports.
Warning
H315 (97.7%): 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationREACH registered substance: Methyl 5-chlorosalicylate (EC: 223-778-5)
Hazard Classes and CategoriesSkin Irrit. 2 (97.7%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29182900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- 위험 등급
- IRRITANT
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzoic acid, 5-chloro-2-hydroxy-, methyl ester: INACTIVE
응용 분야
용도Methyl 5-chlorosalicylate was used in the synthesis of N-p-methoxyphenylbenzimino-p-chloro-o-carbomethoxyphenyl ether.
일반 설명Methyl 5-chlorosalicylate on iodination yields 3-iodo-5-chlorosalicylate.
상·하류 제품 정보
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하류 제품
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