1-(4-Isothiocyanatophenyl)ethan-1-one
Properties
- Molecular formula
- C9H7NOS
- Molar mass
- 177.22 g/mol
- Exact mass
- 177.0248 Da
- logP
- 2.62Crippen estimate
- Polar surface area
- 29.4 Ų
- H-bond donors / acceptors
- 0 / 3
- Rotatable bonds
- 2
Hazards
Danger
- H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled86.7% of notifiers
- H302 Harmful if swallowed97.8% of notifiers
- H312 Harmful in contact with skin97.8% of notifiers
- H314 Causes severe skin burns and eye damage97.8% of notifiers
- H317 May cause an allergic skin reaction88.9% of notifiers
- H332 Harmful if inhaled97.8% of notifiers
Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P260, P261, P264, P270, P271, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P405, P501
Identifiers
CAS number
2131-57-9SMILES
CC(=O)C1=CC=C(C=C1)N=C=SInChIKey
KAKXOESNHIUYJT-UHFFFAOYSA-NInChI
InChI=1S/C9H7NOS/c1-7(11)8-2-4-9(5-3-8)10-6-12/h2-5H,1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
1 names
- 4-Acetylphenyl isothiocyanate
Work with 1-(4-Isothiocyanatophenyl)ethan-1-one
Similar compounds
4-Acetylphenyl isocyanate49647-20-366 % similar
4-Isothiocyanatobenzoic acid2131-62-659 % similar
4-Methoxycarbonylphenyl isothiocyanate3662-78-058 % similar
1,4-Diacetylbenzene1009-61-656 % similar
Bitoscanate4044-65-956 % similar
Ethyl 4-isothiocyanatobenzoate1205-06-754 % similar
N-(4-Acetylphenyl)acetamide2719-21-351 % similar
p-Tolyl isothiocyanate622-59-350 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.