Barban

C₁₁H₉Cl₂NO₂CAS 101-27-9258.10 g/mol

Open in Covalent MOL file

Alkyl halide Alkyne Aryl halide

Properties

Molecular formula: C₁₁H₉Cl₂NO₂
Molar mass: 258.10 g/mol
Exact mass: 257.0010 Da
Density: 1.403 g/mL (at 25 °C)
Melting point: 75–76 °C
Flash point: 50 °C (closed cup)
logP: 3.14Crippen estimate
Polar surface area: 41.8 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowedAcute toxicity, oral
H317 May cause an allergic skin reactionSensitization, Skin
H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI), via PubChem.

Precautionary statements

P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P391, P501

Identifiers

CAS number

101-27-9

SMILES

OC(=Nc1cccc(Cl)c1)OCC#CCCl

InChIKey

MCOQHIWZJUDQIC-UHFFFAOYSA-N

InChI

InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

17 names · show all

Carbamic acid, N-(3-chlorophenyl)-, 4-chloro-2-butyn-1-yl ester
Carbanilic acid, m-chloro-, 4-chloro-2-butynyl ester
Carbamic acid, (3-chlorophenyl)-, 4-chloro-2-butynyl ester
S 847
Barbane
Carbyne
CBN
4-Chloro-2-butynyl m-chlorocarbanilate
A 980
4-Chloro-2-butynyl N-(3-chlorophenyl)carbamate
Carbyne (herbicide)
4-Chloro-2-butynyl 3-chlorocarbanilate
4-[N-(3-Chlorophenyl)carbamoyloxy]-1-chloro-2-butyne
4-Chloro-2-butyn-1-yl N-(3-chlorophenyl)carbamate
NSC 29168
A 980 (Herbicide)
Barbanate

Work with Barban

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Chlorpropham101-21-351 % similar N-(3-Chlorophenyl)acetamide588-07-843 % similar Desmedipham13684-56-541 % similar Ethyl N-phenylcarbamate101-99-538 % similar 3-Chlorophenyl isocyanate2909-38-836 % similar 3-Chlorophenyl isothiocyanate2392-68-936 % similar Propham122-42-934 % similar 2-Chloro-N-(3,5-dichlorophenyl)acetamide33560-48-433 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Ethyl 4,6-dichloro-1H-indole-2-carboxylate53995-82-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook