기본 정보
- 표준 SMILES
COC(=O)c1cc(Cl)ccc1[N+](=O)[O-]- InChIKey
JGBJHRKCUKTQOE-UHFFFAOYSA-N- 분자식
- C8H6ClNO4
- 평균 분자량
- 215.59 g/mol
- 단동위원소 질량
- 214.99853535
이름 및 식별자
- 우선 이름
- Methyl 5-chloro-2-nitrobenzoate
- IUPAC
- methyl 5-chloro-2-nitrobenzoate
- 영어명
- Methyl 5-chloro-2-nitrobenzoate
- 분자식
- C8H6ClNO4
- 분자량
- 215.59
이름 및 동의어
Methyl 5-chloro-2-nitrobenzoate5-Chloro-2-nitrobenzoic Acid Methyl EsterBenzoic acid, 5-chloro-2-nitro-, methyl esterDTXSID5044948UNII-1T5D4K1V511T5D4K1V51EINECS 257-107-2METHYL 5-CHLORO-2-NITROBENZENECARBOXYLATEJ47.496G2-Nitro-5-chlorobenzoic acid methyl esterDTXCID30249484-CHLORO-2-METHOXYCARBONYLNITROBENZENE
이름 더 보기
RARECHEM AL BF 0190Chloroprocaine Impurity 39METHYL 5-CHLORO-2-NITROBENZONATEMETHYL (2-NITRO-5-CHLORO)BENZOATE5-chloro-3-methyl-2-nitrobenzoateMethyl5-Chloro-2-nitrobenzoate>METHYL 5-CHLORO-2-NITROBENZOIC ACIDMethyl 5-chloro-2-nitrobenzoate,99%5-chloro-2-nitro-benzoicacimethylester
RefChem:157681257-107-251282-49-6MFCD00272139methyl 5-chloro-2-nitro-benzoateMethyl5-Chloro-2-nitrobenzoateSCHEMBL40265CHEMBL3187945
데이터베이스 식별자
- CAS
51282-49-6- PubChem CID
- 171018
- DTXSID
DTXSID5044948- ChEMBL
CHEMBL3187945、CHEMBL5564375- UNII
- 1T5D4K1V51
- EC Number
- 257-107-2
- Nikkaji
- J47.496G
물성
구조 계산 물성
- XLogP
- 2.5
- 극성 표면적
- 72.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 240
물리화학적 성질
- 녹는점
- 48 · 48-52 °C (lit.)
- 끓는 점
- 306.2 · 306.2±22.0 °C(Predicted)
- 밀도
- 1.453 · 1.4530
- 굴절률
- 1.6 · 1.6000 (estimate)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- -20 °C · -20°C Freezer
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 색상
- 옅은 노랑
- Henry's Law Constant
- 9.7 · 9.7×101 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- InChI
- 1S/C8H6ClNO4/c1-14-8(11)6-4-5(9)2-3-7(6)10(12)13/h2-4H,1H3
- InChIKey
- JGBJHRKCUKTQOE-UHFFFAOYSA-N
- SMILES
- COC(=O)c1cc(Cl)ccc1[N+]([O-])=O
- EPA
- 5 · Benzoic acid, 5-chloro-2-nitro-, methyl ester (51282-49-6)
화학적 성질
white to light yellow crystalline powder or chunks
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (90.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (90.9%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29163990
- risk_code
- 22-36/37/38
- hazard_code
- Xn,Xi
- safety_code
- 36-37/39-26
- 위험 등급
- IRRITANT
- Hazard Classifications
- Acute Tox. 4 Oral
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzoic acid, 5-chloro-2-nitro-, methyl ester: INACTIVE
상·하류 제품 정보
상류 원료
하류 제품
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