2-Chlorobenzoylacetonitrile

HCID 2734201CAS 40018-25-5

Grundinformationen

Standard-SMILES
N#CCC(=O)c1ccccc1Cl
InChIKey
SBSWHTFHLWSSQS-UHFFFAOYSA-N
Summenformel
C9H6ClNO
Durchschnittliche Molmasse
179,6 g/mol
Monoisotopische Masse
179,0137915

Namen und Bezeichner

Bevorzugter Name
2-Chlorobenzoylacetonitrile
IUPAC
3-(2-chlorophenyl)-3-oxopropanenitrile
Englischer Name
2-Chlorobenzoylacetonitrile
Summenformel
C9H6ClNO
Molmasse
179.6

Namen und Synonyme

2-ChlorobenzoylacetonitrileDTXSID40370158RefChem:470390DTXCID30321194609-772-940018-25-53-(2-chlorophenyl)-3-oxopropanenitrile(2-Chlorobenzoyl)acetonitrileMFCD000516242-CHLOROBENZOYLACETONITIRLEEC 609-772-93-(2-chloro-phenyl)-3-oxo-propionitrile
Weitere Namen anzeigen
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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP
2
Polarare Oberfläche (TPSA)
40,9 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
2
Frei drehbare Bindungen
2
Schwere Atome
12

Physikochemische Eigenschaften

Schmelzpunkt
55 · 55-59 °C
Siedepunkt
302.2 · 302.2±22.0 °C(Predicted)
Dichte
1.2364 · 1.2364 (rough estimate)
Brechungsindex
1.533 · 1.5330 (estimate)
storage temp.
-20 °C · Sealed in dry,Store in freezer, under -20°C
Löslichkeit
Chloroform (Slightly), Methanol (Slightly)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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.

Gefahrenhinweise

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%)

Regulatorische Informationen

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

Sicherheitsdaten

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

Chemie und Industrie

Anwendungen

Verwenden2-Chlorobenzoylacetonitrile is used in the synthesis of Clotiazepam (C587410). Compound commonly found in brown and black hair dyes.

Anbieter50 Anbieter

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]

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