CAS 40018-25-5 2-Chlorobenzoylacetonitrile (HCID 2734201)

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Basic information

CAS: 40018-25-5
Standard SMILES: N#CCC(=O)c1ccccc1Cl
InChIKey: SBSWHTFHLWSSQS-UHFFFAOYSA-N
Molecular formula: C9H6ClNO
Average molar mass: 179.6 g/mol
Monoisotopic mass: 179.0137915

Names & identifiers

Preferred name: 2-Chlorobenzoylacetonitrile
IUPAC: 3-(2-chlorophenyl)-3-oxopropanenitrile
English name: 2-Chlorobenzoylacetonitrile
Molecular formula: C9H6ClNO
Molecular weight: 179.6

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 40.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 218

Physicochemical properties

Melting point: 55 · 55-59 °C
Boiling point: 302.2 · 302.2±22.0 °C(Predicted)
Density: 1.2364 · 1.2364 (rough estimate)
refractive index: 1.533 · 1.5330 (estimate)
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
pka: 6.41 · 6.41±0.10(Predicted)
color: Yellow to Dark Yellow
Sensitive: Moisture Sensitive
BRN: 2413204 · 2413204
InChI: InChI=1S/C9H6ClNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4H,5H2
InChIKey: SBSWHTFHLWSSQS-UHFFFAOYSA-N
SMILES: C1(C=CC=CC=1Cl)C(=O)CC#N
LogP: 0.8 at · 0.8 at 30℃
CAS DataBase Reference: 40018 · 40018-25-5(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 5 items

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.