4-(Chloromethyl)-2-methyl-1,3-thiazole

HCID 736341

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Basic information

CAS: 39238-07-8
Standard SMILES: Cc1nc(CCl)cs1
InChIKey: AQBBZYVPKBIILN-UHFFFAOYSA-N
Molecular formula: C5H6ClNS
Average molar mass: 147.63 g/mol
Monoisotopic mass: 146.9909481

Names & identifiers

Preferred name: 4-(Chloromethyl)-2-methyl-1,3-thiazole
IUPAC: 4-(chloromethyl)-2-methyl-1,3-thiazole
English name: 4-(CHLOROMETHYL)-2-METHYL-1,3-THIAZOLE
Molecular formula: C5H6ClNS
Molecular weight: 147.63

Names & synonyms

4-(chloromethyl)-2-methyl-1,3-thiazoleRefChem:515595640-597-039238-07-84-(Chloromethyl)-2-methylthiazoleMFCD000516424-chloromethyl-2-methyl-1,3-thiazole2-methyl-4-chloromethylthiazole4-chloromethyl-2-methyl-thiazole2-methyl-4-chloromethyl-1,3-thiazolethiazole, 4-(chloromethyl)-2-methyl-Thiazole, 4-(chloromethyl)-2-methyl-, hydrochloride

Show more names

4-(Chloromethyl)-2-methylbenzothiazoleHCl4-(Chloromethyl)-2-methyl-1,3-thiazole 95%4-Chloromethyl-2-methylthiazole hydrochloride, 984-(chloromethyl)-2-methyl-1,3-thiazole(SALTDATA: FREE)4-(chloromethyl)-2-methyl-1,3-benzothiazole hydrochloride

4-chloromethyl-2-methylthiazoleF2158-00402-Methyl-4-(chloromethyl)thiazole4-chlormethyl-2-methylthiazolSCHEMBL208648CHEMBL5194683DTXSID40353002SMSSF-0017668

Database identifiers

CAS: 39238-07-8
PubChem CID: 736341
DTXSID: DTXSID40353002
ChEMBL: CHEMBL5194683
EC Number: 640-597-0
Nikkaji: J1.447.179K

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 41.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 78

Physicochemical properties

Melting point: 160 · 160-165°C (dec.)
Boiling point: 217 ℃ · 217℃
Density: 1.271 · 1.271
refractive index: 1.544 · 1.5440
Flash point: 85 ℃ · 85℃
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
form: oil
color: Clear, faint green/faint orange
BRN: 108603 · 108603
InChI: InChI=1S/C5H6ClNS/c1-4-7-5(2-6)3-8-4/h3H,2H2,1H3
InChIKey: AQBBZYVPKBIILN-UHFFFAOYSA-N
SMILES: S1C=C(CCl)N=C1C
CAS DataBase Reference: 39238 · 39238-07-8(CAS DataBase Reference)
Symbol(GHS): 5 · GHS05,GHS06,GHS08,GHS09
Signal word: Danger
Hazard statements: 311 · H311-H302-H314-H317-H341-H411
Precautionary statements: 501 · P501-P273-P272-P260-P270-P202-P201-P264-P280-P391-P308+P313-P361+P364-P303+P361+P353-P333+P313-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405
Hazard Codes: Xi,C
Risk Statements: 34 · 34-36/37
Safety Statements: 26 · 26-27-36/37/39-45-23
RIDADR: 3261 · 3261
Hazard Note: Irritant
HazardClass: 8 · 8
PackingGroup: III
HS Code: 2934100090 · 2934100090

Safety & regulation

Safety data

ridadr: 3261
hs_code: 2934100090
risk_code: 34-36/37
Signal word: Danger
Symbol(GHS): GHS05,GHS06,GHS08,GHS09
hazard_code: Xi,C
hazard_note: Irritant
safety_code: 26-27-36/37/39-45-23
hazard_class: 8
packing_group: III
Hazard statements: H311-H302-H314-H317-H341-H411
Precautionary statements: P501-P273-P272-P260-P270-P202-P201-P264-P280-P391-P308+P313-P361+P364-P303+P361+P353-P333+P313-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405