Benzoic acid, 3-isothiocyanato-

HCID 75046CAS 2131-63-7

Grundinformationen

Standard-SMILES
O=C(O)c1cccc(N=C=S)c1
InChIKey
PJRBPKOOGLKPFB-UHFFFAOYSA-N
Summenformel
C8H5NO2S
Durchschnittliche Molmasse
179,2 g/mol
Monoisotopische Masse
179,00409958

Namen und Bezeichner

Bevorzugter Name
Benzoic acid, 3-isothiocyanato-
IUPAC
3-isothiocyanatobenzoic acid
Englischer Name
3-Carboxyphenyl isothiocyanate
Summenformel
C8H5NO2S
Molmasse
179.2

Namen und Synonyme

3-Isothiocyanatobenzoic acid2131-63-7Benzoic acid, 3-isothiocyanato-DTXSID00175580NSC 53162RefChem:118406DTXCID8098071671-009-0PJRBPKOOGLKPFB-UHFFFAOYSA-N3-Carboxyphenyl isothiocyanate3-CarboxyphenylisothiocyanateMFCD00041367
Weitere Namen anzeigen
RARECHEM AL BO 04393-Carboxyphenyl isothiocyate3-Carboxyphenyl isothiocyanate-97%
NSC53162m-carboxyphenyl isothiocyanateSCHEMBL6873023-Isothiocyanatobenzoic acid #ALBB-000195NSC-53162SBB028494AKOS002657883

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP
3
Polarare Oberfläche (TPSA)
81,8 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
4
Frei drehbare Bindungen
2
Schwere Atome
12

Physikochemische Eigenschaften

Schmelzpunkt
165 °C · 165 °C
Siedepunkt
381.2 · 381.2±25.0 °C(Predicted)
Dichte
1.3522 · 1.3522 (rough estimate)
Brechungsindex
1.637 · 1.6370 (estimate)
pka
3.72 · 3.72±0.10(Predicted)
Wasserlöslichkeit
100.4 mg/L · 100.4mg/L(25 ºC)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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.

Gefahrenhinweise

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%)

Sicherheitsdaten

ridadr
2811
risk_code
20/22-36/37/38
safety_code
26-36/37/39
hazard_class
6.1
packing_group
III

Chemie und Industrie

Anbieter31 Anbieter

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]

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