4-Isothiocyanatobenzoic acid
Properties
- Molecular formula
- C8H5NO2S
- Molar mass
- 179.19 g/mol
- Exact mass
- 179.0041 Da
- Melting point
- 209–210 °C
- logP
- 2.12Crippen estimate
- Polar surface area
- 49.7 Ų
- H-bond donors / acceptors
- 1 / 3
- Rotatable bonds
- 2
Hazards
Danger
- H302 Harmful if swallowed66.7% of notifiers
- H312 Harmful in contact with skin66.7% of notifiers
- H315 Causes skin irritation66.7% of notifiers
- H318 Causes serious eye damage33.3% of notifiers
- H319 Causes serious eye irritation33.3% of notifiers
- H332 Harmful if inhaled66.7% of notifiers
- H335 May cause respiratory irritation66.7% of notifiers
Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
2131-62-6SMILES
O=C(O)c1ccc(N=C=S)cc1InChIKey
RBEFRYQKJYMLCC-UHFFFAOYSA-NInChI
InChI=1S/C8H5NO2S/c10-8(11)6-1-3-7(4-2-6)9-5-12/h1-4H,(H,10,11)Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
5 names
- Benzoic acid, 4-isothiocyanato-
- Benzoic acid, p-isothiocyanato-
- p-Isothiocyanatobenzoic acid
- 4-Carboxyphenyl isothiocyanate
- NSC 52064
Work with 4-Isothiocyanatobenzoic acid
Similar compounds
4,4′-(1,2-Diazenediyl)bis[benzoic acid]586-91-460 % similar
1-(4-Isothiocyanatophenyl)ethan-1-one2131-57-959 % similar
Terephthalic acid100-21-056 % similar
Bitoscanate4044-65-956 % similar
4-Methoxycarbonylphenyl isothiocyanate3662-78-054 % similar
p-Phenylazobenzoic acid1562-93-253 % similar
Acedoben556-08-151 % similar
Ethyl 4-isothiocyanatobenzoate1205-06-750 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.