2-Chlorobenzoylacetonitrile

HCID 2734201CAS 40018-25-5

기본 정보

표준 SMILES
N#CCC(=O)c1ccccc1Cl
InChIKey
SBSWHTFHLWSSQS-UHFFFAOYSA-N
분자식
C9H6ClNO
평균 분자량
179.6 g/mol
단동위원소 질량
179.0137915

이름 및 식별자

우선 이름
2-Chlorobenzoylacetonitrile
IUPAC
3-(2-chlorophenyl)-3-oxopropanenitrile
영어명
2-Chlorobenzoylacetonitrile
분자식
C9H6ClNO
분자량
179.6

이름 및 동의어

2-ChlorobenzoylacetonitrileDTXSID40370158RefChem:470390DTXCID30321194609-772-940018-25-53-(2-chlorophenyl)-3-oxopropanenitrile(2-Chlorobenzoyl)acetonitrileMFCD000516242-CHLOROBENZOYLACETONITIRLEEC 609-772-93-(2-chloro-phenyl)-3-oxo-propionitrile
이름 더 보기
ISRA-002O-CHLOROBENZOYLACETONITRILE3-chlorobenzoylacetonitirle2-Chlorobenzoylacetonitrile,98%2-Chlorobenzoylacetonitrile, 99+%(2-Chlorobenzoyl)acetonitrile >2-Chlorobenzoylacetonitrile, tech(2-Chlorophenyl)cyanomethyl ketone
benzenepropanenitrile, 2-chloro-beta-oxo-0-chlorocyanoacetophenoneSCHEMBL1356372'-Chloro-2-cyanoacetophenoneSCHEMBL11245418ALBB-027424CL8846SBB019129

데이터베이스 식별자

CAS
40018-25-5
PubChem CID
2734201
DTXSID
DTXSID40370158
EC Number
609-772-9
Nikkaji
J30.663K

물성

구조 계산 물성

XLogP
2
극성 표면적
40.9 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
2
무거운 원자 수
12

물리화학적 성질

녹는점
55 · 55-59 °C
끓는 점
302.2 · 302.2±22.0 °C(Predicted)
밀도
1.2364 · 1.2364 (rough estimate)
굴절률
1.533 · 1.5330 (estimate)
저장 조건
-20 °C · Sealed in dry,Store in freezer, under -20°C
용해도
클로로포름(약간 용해됨), 메탄올(약간 용해됨)

화학적 성질

Yellowish Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302+H312+H332 (14.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation];H302 (85.7%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (85.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (71.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 3 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: Cease Manufacture Update: 17-08-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/15696
Hazard Classes and CategoriesAcute Tox. 4 (85.7%);Skin Irrit. 2 (85.7%);Eye Irrit. 2 (85.7%)

규제 정보

Regulatory InformationStatus: Cease Manufacture Update: 17-08-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/15696

안전 데이터

ridadr
3276
HS 번호
29269095
risk_code
36/37/38-20/21/22
hazard_code
Xn,T,Xi
safety_code
36/37/39-26-22
포장분류
III

화학 및 산업

응용 분야

용도2-Chlorobenzoylacetonitrile is used in the synthesis of Clotiazepam (C587410). Compound commonly found in brown and black hair dyes.

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

관련 반응

12건

연결된 노트

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