기본 정보
- 표준 SMILES
COc1cccc(Cl)c1- InChIKey
YUKILTJWFRTXGB-UHFFFAOYSA-N- 분자식
- C7H7ClO
- 평균 분자량
- 142.58 g/mol
- 단동위원소 질량
- 142.0185425
이름 및 식별자
- 우선 이름
- 3-Chloroanisole
- IUPAC
- 1-chloro-3-methoxybenzene
- 영어명
- 3-Chloroanisole
- 분자식
- C7H7ClO
- 분자량
- 142.58
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
2845-89-8- PubChem CID
- 17833
- DTXSID
DTXSID7062667- UNII
- HQ8W659XSK
- EC Number
- 220-642-7
- Nikkaji
- J5.167E
물성
구조 계산 물성
- XLogP
- 3
- 극성 표면적
- 9.2 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 85
실험 및 물리화학적 성질
Kovats Retention Index
1072;1081;1084;1080;1085;1092;1068
1110.8;1126
1582;1588;1604;1618;1623;1628
물리화학적 성질
- 녹는점
- 25 °C · 25°C
- 끓는 점
- 193 °C · 193 °C (lit.)
- 밀도
- 1.164 g/mL · 1.164 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.536(lit.)
- 인화점
- 164 °F · 164 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 235 mg/l · 235mg/l
- 물리적 상태
- 투명한 액체
- 색상
- 무색 내지 거의 무색
- Specific Gravity
- 1.164 · 1.164
- 수용성
- 15 g/L · 15g/L(25℃)
- BRN
- 2041497 · 2041497
- Henry's Law Constant
- 4.5 · 4.5×10-2 mol/(m3Pa) at 25℃, Pfeifer et al. (2001)
- InChI
- 1S/C7H7ClO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
- InChIKey
- YUKILTJWFRTXGB-UHFFFAOYSA-N
- SMILES
- COc1cccc(Cl)c1
- NIST
- 1 · Benzene, 1-chloro-3-methoxy-(2845-89-8)
- EPA
- 1 · Benzene, 1-chloro-3-methoxy- (2845-89-8)
화학적 성질
CLEAR LIGHT YELLOW LIQUID
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.
Warning
H227 (20%): Combustible liquid [Warning Flammable liquids];H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (20%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (20%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P210, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 5 reports by companies.;There are 4 notifications provided by 4 of 5 reports by companies with hazard statement code(s).;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
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29093090
- hazard_code
- Xi
- safety_code
- 23-24/25
- 위험 참고 사항
- Irritant
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
용도 및 제조
응용 분야
용도3-Chloroanisole was employed as starting reagent in the regioselective synthesis of 4- and 7-alkoxyindoles. It was also employed as electrolyte additive for the overcharging protection of Li-ion cell.
일반 설명One-step preparation of 3-chloroanisole from the corresponding 3-substituted nitrobenzene has been reported.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
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