메틸2-요오도벤조에이트
Benzoic acid, 2-iodo-, methyl ester
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기본 정보
- CAS
610-97-9- 표준 SMILES
COC(=O)c1ccccc1I- InChIKey
BXXLTVBTDZXPTN-UHFFFAOYSA-N- 분자식
- C8H7IO2
- 평균 분자량
- 262.04 g/mol
- 단동위원소 질량
- 261.94908
이름 및 식별자
- 우선 이름
- Benzoic acid, 2-iodo-, methyl ester
- IUPAC
- methyl 2-iodobenzoate
- 현지명
- 메틸2-요오도벤조에이트
- 영어명
- Methyl 2-iodobenzoate
- 분자식
- C8H7IO2
- 분자량
- 262.04
이름 및 동의어
Methyl 2-iodobenzoate610-97-92-Iodobenzoic acid methyl esterMethyl o-iodobenzoateBenzoic acid, 2-iodo-, methyl esterBenzoic acid, o-iodo-, methyl esterHCW7KL2LZNEINECS 210-243-6NSC 34638NSC-34638AI3-11097DTXSID7060594
이름 더 보기
메틸2-요오도벤조에이트IBM2-Iodobenzoate2-Iodo Methyl Benzoatemethyl iodobenzoateMethy1O-Methyl iodideMethyl 2-iodobenzoRARECHEM AL BF 0562Methyl-2-iodbenzoat
RefChem:565656DTXCID6042941Benzoic acid, o-iodo-, methyl ester (8CI)210-243-6Methyl-2-iodobenzoateMFCD000163512-Iodo-Benzoic Acid Methyl EsterMETHYL2-IODOBENZOATE
데이터베이스 식별자
- CAS
610-97-9- PubChem CID
- 69132
- DTXSID
DTXSID7060594- UNII
- HCW7KL2LZN
- EC Number
- 210-243-6
- Nikkaji
- J96.150G
물성
구조 계산 물성보충 중
- XLogP
- 2.7
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 147
실험 및 물리화학적 성질
Kovats Retention Index1439；1439
물리화학적 성질
- 녹는점
- 64 °C · 64°C
- 끓는 점
- 149 · 149-150 °C/10 mmHg (lit.)
- 밀도
- 1.784 g/mL · 1.784 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.604(lit.)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- 에 용해됨클로로포름, 아세트산에틸 (약간 용해됨), 메탄올
- 물리적 상태
- 결정성 또는 색다른 분말
- 색상
- 하얀색
- 수용성
- 불용성
- BRN
- 2206859 · 2206859
- 안정성
- 감광성
- InChI
- 1S/C8H7IO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3
- InChIKey
- BXXLTVBTDZXPTN-UHFFFAOYSA-N
- SMILES
- COC(=O)c1ccccc1I
- NIST
- -2 · Methyl-2-iodobenzoate(610-97-9)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (98.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (98.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 85 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Regulatory InformationStatus: No longer Valid Update: 11-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24639
Hazard Classes and CategoriesSkin Irrit. 2 (98.8%)；Eye Irrit. 2A (98.8%)；STOT SE 3 (97.6%)
규제 정보
Regulatory InformationStatus: No longer Valid Update: 11-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24639
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29163990
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzoic acid, 2-iodo-, methyl ester: INACTIVE
응용 분야
용도Methyl 2-iodobenzoate may be used in the preparation of:N-substituted 4-methylene-3,4-dihydro-1(2H)-isoquinolin-1-onesmethyl diphenylacetylene-2-carboxylatemethyl 2-heptynylphenylbenzoate(E)-2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoic acid methyl ester4-(2-carbomethoxyphenyl)-3-(1-methylethoxy)cyclobut-3-ene-1,2-dione3-(2-carbomethoxyphenyl)-4-methylcyclobuten-3-ene-1,2-dione 2-(ethylene acetal)
일반 설명Methyl 2-iodobenzoate can be prepared from 2-iodobenzoic acid via esterification. It undergoes cobalt-catalyzed cyclization with aldehydes to form phthalide derivatives. The microbial dihydroxylation of methyl 2-iodobenzoate forms a nonracemic iodocyclohexene carboxylate intermediate. This intermediate forms the precursor for preparing kibdelone C.
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