CAS 2131-63-7 Benzoic acid, 3-isothiocyanato- (HCID 75046)

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Basic information

CAS: 2131-63-7
Standard SMILES: O=C(O)c1cccc(N=C=S)c1
InChIKey: PJRBPKOOGLKPFB-UHFFFAOYSA-N
Molecular formula: C8H5NO2S
Average molar mass: 179.2 g/mol
Monoisotopic mass: 179.00409958

Names & identifiers

Preferred name: Benzoic acid, 3-isothiocyanato-
IUPAC: 3-isothiocyanatobenzoic acid
English name: 3-Carboxyphenyl isothiocyanate
Molecular formula: C8H5NO2S
Molecular weight: 179.2

Names & synonyms

3-Isothiocyanatobenzoic acid2131-63-7Benzoic acid, 3-isothiocyanato-DTXSID00175580NSC 53162RefChem:118406DTXCID8098071671-009-0PJRBPKOOGLKPFB-UHFFFAOYSA-N3-Carboxyphenyl isothiocyanate3-CarboxyphenylisothiocyanateMFCD00041367

Show more names

RARECHEM AL BO 04393-Carboxyphenyl isothiocyate3-Carboxyphenyl isothiocyanate-97%

NSC53162m-carboxyphenyl isothiocyanateSCHEMBL6873023-Isothiocyanatobenzoic acid #ALBB-000195NSC-53162SBB028494AKOS002657883

Database identifiers

CAS: 2131-63-7
PubChem CID: 75046
DTXSID: DTXSID00175580
EC Number: 671-009-0
Nikkaji: J265.475J

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 81.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 223

Physicochemical properties

Melting point: 165 °C · 165 °C
Boiling point: 381.2 · 381.2±25.0 °C(Predicted)
Density: 1.3522 · 1.3522 (rough estimate)
refractive index: 1.637 · 1.6370 (estimate)
pka: 3.72 · 3.72±0.10(Predicted)
Water Solubility: 100.4 mg/L · 100.4mg/L(25 ºC)
Sensitive: Moisture Sensitive
BRN: 2209003 · 2209003
CAS DataBase Reference: 2131 · 2131-63-7(CAS DataBase Reference)
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Warning
Hazard statements: 302 · H302-H312-H314-H318-H331
Precautionary statements: 260 h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a · P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
Risk Statements: 20 · 20/22-36/37/38

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302 (85.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (85.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (57.1%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (14.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (28.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (14.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (85.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (28.6%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (14.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, 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, P342+P316, P362+P364, P363, P403, 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (85.7%)；Acute Tox. 4 (85.7%)；Skin Irrit. 2 (14.3%)；Eye Dam. 1 (28.6%)；Eye Irrit. 2 (14.3%)；Acute Tox. 4 (85.7%)；Resp. Sens. 1 (28.6%)；STOT SE 3 (14.3%)