4-Bis(2-chloroethyl)aminobenzaldehyde

HCID 71018CAS 1208-03-3

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Basic information

Standard SMILES: O=Cc1ccc(N(CCCl)CCCl)cc1
InChIKey: PXUFHXLGUJLBMI-UHFFFAOYSA-N
Molecular formula: C11H13Cl2NO
Average molar mass: 246.137 g/mol
Monoisotopic mass: 245.0374194

Names & identifiers

Preferred name: 4-Bis(2-chloroethyl)aminobenzaldehyde
IUPAC: 4-[Bis(2-chloroethyl)amino]benzaldehyde
English name: BENZALDEHYDE NITROGEN MUSTARD
Molecular formula: C11H13Cl2NO
Molecular weight: 246.13

Names & synonyms

WLN: VHR DN2G2Gp-Bis(beta-chloroeTIMTEC-BB SBB007649BENZALDEHYDE NITROGEN MUSTARD4-Bis(B-Chloroethyl)Aminobenzaldehydep-Bis(2-chloroethyl)aminobenzaldehyde4-[Bis(-chloroethyl)amino]benzaldehydep-(bis(2-chloroethyl)amino)-benzaldehyd4-(bis(2-chloroethyl)amino)benzaldehydep-Bis(beta-chloroethyl)aminobenzaldehyde

Database identifiers

CAS: 1208-03-3
PubChem CID: 71018
DTXSID: DTXSID50153010
ChEMBL: CHEMBL1873460
UNII: 8KH2MH9UUB
EC Number: 626-396-0
Nikkaji: J54.602J

Properties

Physicochemical properties

Melting point: 86 · 86-90 °C
Boiling point: 384.8 · 384.8±37.0 °C(Predicted)
Density: 1.263 · 1.263±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen
pka: 1.02 · 1.02±0.50(Predicted)
Appearance: Light brown to brown Solid
InChI: 1S/C11H13Cl2NO/c12-5-7-14(8-6-13)11-3-1-10(9-15)2-4-11/h1-4,9H,5-8H2
InChIKey: PXUFHXLGUJLBMI-UHFFFAOYSA-N
SMILES: ClCCN(CCCl)c1ccc(C=O)cc1
EWG's Food Scores: 1 · 1
FDA UNII: 8 KH2MH9UUB · 8KH2MH9UUB
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Danger
Hazard statements: 301 · H301-H314
Precautionary statements: 260 · P260-P270-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 22 · 22-34
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 2923 · UN 2923 8/PG 3
WGK Germany: 3 · 3
RTECS: 4800000 · CU4800000
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 OralEye · Acute Tox. 3 OralEye Dam. 1Skin Corr. 1B
Toxicity: 50 · mouse,LD50,intraperitoneal,512mg/kg (512mg/kg),Journal of Medicinal Chemistry. Vol. 8, Pg. 167, 1965.

Safety & regulation

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
rtecs: CU4800000
ridadr: UN 2923 8/PG 3
Toxicity: mouse,LD50,intraperitoneal,512mg/kg (512mg/kg),Journal of Medicinal Chemistry. Vol. 8, Pg. 167, 1965.
risk_code: 22-34
Signal word: Danger
Symbol(GHS): GHS05,GHS06
hazard_code: C
safety_code: 26-36/37/39-45
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H301-H314
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1Skin Corr. 1B
Precautionary statements: P260-P270-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338

Chemistry & industry

Applications

Uses4-[Bis-(2-chloroethyl)amino]benzaldehyde can be used as an intermediate of N-formyl sarcoid and anti-tumor acid.

Upstream & downstream products

Upstream raw materials

Phosphorus oxitrichloride N-Phenyldiethanolamine

Suppliers40 total

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]

安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]

Related reactions

2 records

New reaction record

HRID 224056As reactantImidazopyridines dataset

HRID 1739710As reactantuspto-grants-1999_10

Linked notes

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