3-Acetylphenylisothiocyanate
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 Harmful if swallowed100% of notifiers
- H312 Harmful in contact with skin100% of notifiers
- H314 Causes severe skin burns and eye damage80% of notifiers
- H315 Causes skin irritation20% of notifiers
- H319 Causes serious eye irritation20% of notifiers
- H331 Toxic if inhaled80% of notifiers
- H332 Harmful if inhaled20% of notifiers
- H335 May cause respiratory irritation20% of notifiers
Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501
Identifiers
CAS number
3125-71-1SMILES
CC(=O)C1=CC(=CC=C1)N=C=SInChIKey
RGANVWCPAAIVNN-UHFFFAOYSA-NInChI
InChI=1S/C9H7NOS/c1-7(11)8-3-2-4-9(5-8)10-6-12/h2-5H,1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
1 names
- 3-Acetylphenyl isothiocyanate
Work with 3-Acetylphenylisothiocyanate
Similar compounds
3-Acetylphenyl isocyanate23138-64-971 % similar
3-Isothiocyanatobenzoic acid2131-63-763 % similar
Methyl 3-isothiocyanatobenzoate3125-66-463 % similar
N-(3-Acetylphenyl)acetamide7463-31-256 % similar
1,3-Diacetylbenzene6781-42-656 % similar
m-Tolylisothiocyanate621-30-751 % similar
3′-Bromoacetophenone2142-63-449 % similar
3-Chlorophenyl isothiocyanate2392-68-949 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.