4-(4-Bromophenyl)-1,3-thiazol-2-amine

HCID 620683

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Basic information

CAS: 2103-94-8
Standard SMILES: Nc1nc(-c2ccc(Br)cc2)cs1
InChIKey: ZBRNKOLWXWMLTA-UHFFFAOYSA-N
Molecular formula: C9H7BrN2S
Average molar mass: 255.14 g/mol
Monoisotopic mass: 253.95133132

Names & identifiers

Preferred name: 4-(4-Bromophenyl)-1,3-thiazol-2-amine
IUPAC: 4-(4-bromophenyl)-1,3-thiazol-2-amine
English name: 2-Amino-4-(4-bromophenyl)thiazole
Molecular formula: C9H7BrN2S
Molecular weight: 255.13

Names & synonyms

4-(4-Bromophenyl)-1,3-thiazol-2-amineRefChem:513913627-494-62-Amino-4-(4-bromophenyl)thiazole2103-94-84-(4-Bromophenyl)thiazol-2-amine2-Thiazolamine, 4-(4-bromophenyl)-MFCD000519534-(4-bromophenyl)-2-thiazolamine2-AMINO-4-(4-BROMOPHENYL)-1,3-THIAZOLE4-(4-bromophenyl)-1,3-thiazole-2-ylamineEN300-02245

Show more names

AURORA 5312AKOS B000493AKOS BC-1559MFCD000511953BUTTPARK 41\03-36TIMTEC-BB SBB000941OTAVA-BB BB0125210401

SR-01000407644MLS000097804SMR0000599494-(4-bromophenyl)-1,3-thiazol-2-amine;hydrobromideThiazol-2-amine,2-Amino-4(4-Bromophenyl)-thiazole4-(4-Bromo-phenyl)-thiazol-2-ylamineCBDivE_001196

Database identifiers

CAS: 2103-94-8
PubChem CID: 620683
DTXSID: DTXSID90347370
ChEMBL: CHEMBL1622137
EC Number: 627-494-6
Nikkaji: J265.471G

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 67.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 171

Physicochemical properties

Melting point: 183 · 183-187 °C (lit.)
Boiling point: 410.9 · 410.9±20.0 °C(Predicted)
Density: 1.636 · 1.636±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 3.95 · 3.95±0.10(Predicted)
form: powder to crystal
color: White to Light yellow to Light orange
Water Solubility: Insoluble
BRN: 153896 · 153896
InChI: 1S/C9H7BrN2S/c10-7-3-1-6(2-4-7)8-5-13-9(11)12-8/h1-5H,(H2,11,12)
InChIKey: ZBRNKOLWXWMLTA-UHFFFAOYSA-N
SMILES: Nc1nc(cs1)-c2ccc(Br)cc2
CAS DataBase Reference: 2103 · 2103-94-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29341000 · 29341000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.